3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile

C15H13N3O3 — CID 104713419

IUPAC3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
SMILESCOc1ccc(CNc2cc(C#N)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O3/c1-21-13-5-2-11(3-6-13)10-17-14-8-12(9-16)4-7-15(14)18(19)20/h2-8,17H,10H2,1H3
InChIKeyWKBSGRQVFAFRFW-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.09
Rot. Bonds5

About 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile

3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile (PubChem CID 104713419) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
PubChem CID104713419
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
SMILESCOc1ccc(CNc2cc(C#N)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O3/c1-21-13-5-2-11(3-6-13)10-17-14-8-12(9-16)4-7-15(14)18(19)20/h2-8,17H,10H2,1H3
InChIKeyWKBSGRQVFAFRFW-UHFFFAOYSA-N
XLogP3.09
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.09
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'}

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Related Compounds

3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
CID 133478977
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
2-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitropyridin-4-amine
CID 178077999
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[(2-methylpyrimidin-4-yl)methylamino]-4-nitrobenzonitrile
CID 104713508

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile (CID 104713419) is 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile is COc1ccc(CNc2cc(C#N)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile?
The InChIKey is WKBSGRQVFAFRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-21-13-5-2-11(3-6-13)10-17-14-8-12(9-16)4-7-15(14)18(19)20/h2-8,17H,10H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile?
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile has a molecular weight of 283.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).