2-(2,4-dimethylanilino)-5-nitrobenzonitrile

C15H13N3O2 — CID 9187363

IUPAC2-(2,4-dimethylanilino)-5-nitrobenzonitrile
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C15H13N3O2/c1-10-3-5-14(11(2)7-10)17-15-6-4-13(18(19)20)8-12(15)9-16/h3-8,17H,1-2H3
InChIKeyGAWHAKQTUQIWEY-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.83
Rot. Bonds3

About 2-(2,4-dimethylanilino)-5-nitrobenzonitrile

2-(2,4-dimethylanilino)-5-nitrobenzonitrile (PubChem CID 9187363) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-5-nitrobenzonitrile
PubChem CID9187363
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-(2,4-dimethylanilino)-5-nitrobenzonitrile
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1
InChIInChI=1S/C15H13N3O2/c1-10-3-5-14(11(2)7-10)17-15-6-4-13(18(19)20)8-12(15)9-16/h3-8,17H,1-2H3
InChIKeyGAWHAKQTUQIWEY-UHFFFAOYSA-N
XLogP3.83
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
CID 82756888
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796135
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
N-chloro-2-methyl-4-nitroaniline
CID 134879883
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
CID 102853889
2-[1-(2-methoxy-5-methylphenyl)ethylamino]-5-nitrobenzonitrile
CID 51210495
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-5-nitrobenzonitrile?
The IUPAC name of 2-(2,4-dimethylanilino)-5-nitrobenzonitrile (CID 9187363) is 2-(2,4-dimethylanilino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2,4-dimethylanilino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2,4-dimethylanilino)-5-nitrobenzonitrile is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C#N)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-5-nitrobenzonitrile?
The InChIKey is GAWHAKQTUQIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-3-5-14(11(2)7-10)17-15-6-4-13(18(19)20)8-12(15)9-16/h3-8,17H,1-2H3.
What are the key properties of 2-(2,4-dimethylanilino)-5-nitrobenzonitrile?
2-(2,4-dimethylanilino)-5-nitrobenzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-5-nitrobenzonitrile is sourced from PubChem (CID 9187363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).