3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile

C16H15N3O2 — CID 62099106

IUPAC3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
SMILESCc1cc(NCc2cccc(C#N)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H15N3O2/c1-11-6-15(16(19(20)21)7-12(11)2)18-10-14-5-3-4-13(8-14)9-17/h3-8,18H,10H2,1-2H3
InChIKeySRUCHCOWPUTWEQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.70
Rot. Bonds4

About 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile

3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile (PubChem CID 62099106) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
PubChem CID62099106
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
SMILESCc1cc(NCc2cccc(C#N)c2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H15N3O2/c1-11-6-15(16(19(20)21)7-12(11)2)18-10-14-5-3-4-13(8-14)9-17/h3-8,18H,10H2,1-2H3
InChIKeySRUCHCOWPUTWEQ-UHFFFAOYSA-N
XLogP3.70
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.70
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

3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile
CID 81138714
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
CID 62132426
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile (CID 62099106) is 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile is Cc1cc(NCc2cccc(C#N)c2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile?
The InChIKey is SRUCHCOWPUTWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-6-15(16(19(20)21)7-12(11)2)18-10-14-5-3-4-13(8-14)9-17/h3-8,18H,10H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile?
3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 62099106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).