4-(3,5-dimethylanilino)-3-nitrobenzonitrile

C15H13N3O2 — CID 47115334

IUPAC4-(3,5-dimethylanilino)-3-nitrobenzonitrile
SMILESCc1cc(C)cc(Nc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O2/c1-10-5-11(2)7-13(6-10)17-14-4-3-12(9-16)8-15(14)18(19)20/h3-8,17H,1-2H3
InChIKeyLTMICNATIGGGAJ-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.83
Rot. Bonds3

About 4-(3,5-dimethylanilino)-3-nitrobenzonitrile

4-(3,5-dimethylanilino)-3-nitrobenzonitrile (PubChem CID 47115334) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-(3,5-dimethylanilino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylanilino)-3-nitrobenzonitrile
PubChem CID47115334
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-(3,5-dimethylanilino)-3-nitrobenzonitrile
SMILESCc1cc(C)cc(Nc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O2/c1-10-5-11(2)7-13(6-10)17-14-4-3-12(9-16)8-15(14)18(19)20/h3-8,17H,1-2H3
InChIKeyLTMICNATIGGGAJ-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

4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
3-nitro-4-(pyridin-3-ylamino)benzonitrile
CID 58408467
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
2-bromo-N-(4-cyano-2-nitrophenyl)-3-methylbutanamide
CID 78965252
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylanilino)-3-nitrobenzonitrile?
The IUPAC name of 4-(3,5-dimethylanilino)-3-nitrobenzonitrile (CID 47115334) is 4-(3,5-dimethylanilino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3,5-dimethylanilino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3,5-dimethylanilino)-3-nitrobenzonitrile is Cc1cc(C)cc(Nc2ccc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(3,5-dimethylanilino)-3-nitrobenzonitrile?
The InChIKey is LTMICNATIGGGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-10-5-11(2)7-13(6-10)17-14-4-3-12(9-16)8-15(14)18(19)20/h3-8,17H,1-2H3.
What are the key properties of 4-(3,5-dimethylanilino)-3-nitrobenzonitrile?
4-(3,5-dimethylanilino)-3-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 4-(3,5-dimethylanilino)-3-nitrobenzonitrile is sourced from PubChem (CID 47115334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).