4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine

C13H12N4O4 — CID 102249231

IUPAC4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O4/c1-14-9-2-4-10(5-3-9)15-12-7-6-11(16(18)19)8-13(12)17(20)21/h2-8,14-15H,1H3
InChIKeyWWDRVMOWDAHHHV-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.29
Rot. Bonds5

About 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine

4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine (PubChem CID 102249231) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
PubChem CID102249231
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O4/c1-14-9-2-4-10(5-3-9)15-12-7-6-11(16(18)19)8-13(12)17(20)21/h2-8,14-15H,1H3
InChIKeyWWDRVMOWDAHHHV-UHFFFAOYSA-N
XLogP3.29
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
CID 3089132
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
CID 134108811
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
CID 5333554
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine (CID 102249231) is 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine is CNc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine?
The InChIKey is WWDRVMOWDAHHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-14-9-2-4-10(5-3-9)15-12-7-6-11(16(18)19)8-13(12)17(20)21/h2-8,14-15H,1H3.
What are the key properties of 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine?
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine has a molecular weight of 288.26 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 102249231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).