4-(N-methyl-2-nitroanilino)benzonitrile

C14H11N3O2 — CID 62983487

IUPAC4-(N-methyl-2-nitroanilino)benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O2/c1-16(12-8-6-11(10-15)7-9-12)13-4-2-3-5-14(13)17(18)19/h2-9H,1H3
InChIKeyQLCNYYCVRXMCER-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.23
Rot. Bonds3

About 4-(N-methyl-2-nitroanilino)benzonitrile

4-(N-methyl-2-nitroanilino)benzonitrile (PubChem CID 62983487) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(N-methyl-2-nitroanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-methyl-2-nitroanilino)benzonitrile
PubChem CID62983487
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-(N-methyl-2-nitroanilino)benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O2/c1-16(12-8-6-11(10-15)7-9-12)13-4-2-3-5-14(13)17(18)19/h2-9H,1H3
InChIKeyQLCNYYCVRXMCER-UHFFFAOYSA-N
XLogP3.23
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
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

4-(5-bromo-N-methyl-2-nitroanilino)benzonitrile
CID 65341813
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
N-methyl-N-(2-nitrophenyl)pyridin-3-amine
CID 121011639
N-methyl-N-(2-nitrophenyl)-3,4-di(propan-2-yl)aniline
CID 10710261
4-[2-(2-nitrophenyl)ethynyl]benzonitrile
CID 102320558
4-[2-(hydroxymethyl)-N-methylanilino]benzonitrile
CID 62981172
4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970404
4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 62981699
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
3-(4-formyl-N-methyl-2-nitroanilino)benzonitrile
CID 62971785
N,N-dichloro-2-nitroaniline
CID 13272655
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711

Frequently Asked Questions

What is the IUPAC name of 4-(N-methyl-2-nitroanilino)benzonitrile?
The IUPAC name of 4-(N-methyl-2-nitroanilino)benzonitrile (CID 62983487) is 4-(N-methyl-2-nitroanilino)benzonitrile.
What is the SMILES notation for 4-(N-methyl-2-nitroanilino)benzonitrile?
The canonical SMILES for 4-(N-methyl-2-nitroanilino)benzonitrile is CN(c1ccc(C#N)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(N-methyl-2-nitroanilino)benzonitrile?
The InChIKey is QLCNYYCVRXMCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-16(12-8-6-11(10-15)7-9-12)13-4-2-3-5-14(13)17(18)19/h2-9H,1H3.
What are the key properties of 4-(N-methyl-2-nitroanilino)benzonitrile?
4-(N-methyl-2-nitroanilino)benzonitrile has a molecular weight of 253.26 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methyl-2-nitroanilino)benzonitrile is sourced from PubChem (CID 62983487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).