5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile

C15H13N3O3 — CID 115501037

IUPAC5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)cc1C
InChIInChI=1S/C15H13N3O3/c1-10-7-12(4-6-15(10)21-2)17-13-3-5-14(18(19)20)11(8-13)9-16/h3-8,17H,1-2H3
InChIKeyYUYOAZRIQGPOOZ-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.53
Rot. Bonds4

About 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile

5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile (PubChem CID 115501037) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
PubChem CID115501037
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)cc1C
InChIInChI=1S/C15H13N3O3/c1-10-7-12(4-6-15(10)21-2)17-13-3-5-14(18(19)20)11(8-13)9-16/h3-8,17H,1-2H3
InChIKeyYUYOAZRIQGPOOZ-UHFFFAOYSA-N
XLogP3.53
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-bromo-5-methoxyanilino)-2-nitrobenzonitrile
CID 82858669
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501336
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443
5-[(4-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501204
5-(3-iodoanilino)-2-nitrobenzonitrile
CID 115500923
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
4-methoxy-3-methyl-N-phenylaniline
CID 23635969

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile?
The IUPAC name of 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile (CID 115501037) is 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile is COc1ccc(Nc2ccc([N+](=O)[O-])c(C#N)c2)cc1C.
What is the InChIKey of 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile?
The InChIKey is YUYOAZRIQGPOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10-7-12(4-6-15(10)21-2)17-13-3-5-14(18(19)20)11(8-13)9-16/h3-8,17H,1-2H3.
What are the key properties of 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile?
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile has a molecular weight of 283.29 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 115501037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).