1,2-Dihydro-2-(5-nitro-2-thienyl)quinazolin-4(3H)-one

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Basic information

CAS: 33389-33-2
Standard SMILES: O=C1NC(c2ccc([N+](=O)[O-])s2)Nc2ccccc21
InChIKey: UBXSITBCVLNRNX-UHFFFAOYSA-N
Molecular formula: C12H9N3O3S
Average molar mass: 275.29 g/mol
Monoisotopic mass: 275.03646233

Names & identifiers

Preferred name: 1,2-Dihydro-2-(5-nitro-2-thienyl)quinazolin-4(3H)-one
IUPAC: 2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-quinazolin-4-one
English name: 1,2-Dihydro-2-(5-nitro-2-thienyl)quinazoline-4-one
Molecular formula: C12H9N3O3S
Molecular weight: 275.28

Names & synonyms

33389-33-21,2-Dihydro-2-(5-nitro-2-thienyl)quinazolin-4(3H)-one2-(5-Nitrothiophen-2-yl)-2,3-dihydroquinazolin-4(1H)-one2-(5-nitrothiophen-2-yl)-2,3-dihydro-1H-quinazolin-4-one2,3-Dihydro-2-(5-nitro-2-thienyl)-4-quinazoline1,2-Dihydro-2-(5-nitro-2-thienyl)quinazoline-4-(3H)-one1,2-DIHYDRO-2-(5-NITRO-2-THIENYL)QUINAZOLINE-4-ONECCRIS 9741,2-Dihydro-2-(5-nitro-2-thienyl) quinazolin-4(3H)-one2-(5-nitrothiophen-2-yl)-1,2,3,4-tetrahydroquinazolin-4-oneBRN 06239074(3H)-Quinazolinone, 1,2-dihydro-2-(5-nitro-2-thienyl)-

Show more names

4(1H)-Quinazolinone, 2,3-dihydro-2-(5-nitro-2-thienyl)-

Maybridge1_000634Oprea1_275406CHEMBL259302DTXSID2020472HMS543E182-(5-nitro-2-thienyl)-2,3-dihydroquinazolin-4(1H)-oneCCG-234868DB-163497

Database identifiers

CAS: 33389-33-2
PubChem CID: 63763
DTXSID: DTXSID2020472
ChEMBL: CHEMBL259302

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 115 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 387

Physicochemical properties

Boiling point: 593.4 · 593.4±50.0 °C(Predicted)
Density: 1.446 · 1.446
refractive index: 1.663 · 1.6630 (estimate)
pka: 11.53 · 11.53±0.40(Predicted)

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Compound notes

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