N-Isopropyl-2,4-dinitroaniline

HCID 347451

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Basic information

CAS: 13059-85-3
Standard SMILES: CC(C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KBLJXXODEPARJO-UHFFFAOYSA-N
Molecular formula: C9H11N3O4
Average molar mass: 225.2 g/mol
Monoisotopic mass: 225.07495584

Names & identifiers

Preferred name: N-Isopropyl-2,4-dinitroaniline
IUPAC: 2,4-dinitro-N-propan-2-ylaniline

Names & synonyms

N-Isopropyl-2,4-dinitroaniline13059-85-3(2,4-Dinitro-phenyl)-isopropyl-amine2,4-dinitro-N-(propan-2-yl)anilineNSC406134N-ISOPROPYL-2,4-DINITROBENZENAMINECHEMBL4467857SCHEMBL10089736DTXSID60324254KBLJXXODEPARJO-UHFFFAOYSA-Naniline, N-isopropyl-2,4-dinitro-MFCD00195665

Show more names

AKOS000442209NSC 406134NSC-406134Q63409231

Database identifiers

CAS: 13059-85-3
PubChem CID: 347451
DTXSID: DTXSID60324254
ChEMBL: CHEMBL4467857
Nikkaji: J47.517C

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 271

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