7-(Benzylamino)-3-methyl-6-nitroquinazolin-4(3H)-one

HCID 322008

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Basic information

CAS: 66234-57-9
Standard SMILES: Cn1cnc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2c1=O
InChIKey: OKJYRMBWPKLZDR-UHFFFAOYSA-N
Molecular formula: C16H14N4O3
Average molar mass: 310.31 g/mol
Monoisotopic mass: 310.10659032

Names & identifiers

Preferred name: 7-(Benzylamino)-3-methyl-6-nitroquinazolin-4(3H)-one
IUPAC: 7-(benzylamino)-3-methyl-6-nitroquinazolin-4-one

Names & synonyms

66234-57-9NSC2775027-(Benzylamino)-3-methyl-6-nitroquinazolin-4(3H)-oneDTXSID80313802NSC-277502DS-0145324(3H)-QUINAZOLINONE,3-METHYL-6-NITRO-7-[(PHENYLMETHYL)AMINO]-

Database identifiers

CAS: 66234-57-9
PubChem CID: 322008
DTXSID: DTXSID80313802

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 90.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 484

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