2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile

C15H13N3O2 — CID 112727031

IUPAC2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1ccccc1C#N
InChIInChI=1S/C15H13N3O2/c1-17(14-8-4-2-6-12(14)10-16)11-13-7-3-5-9-15(13)18(19)20/h2-9H,11H2,1H3
InChIKeyGSMJCCXSPFSRTQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.10
Rot. Bonds4

About 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile

2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile (PubChem CID 112727031) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
PubChem CID112727031
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1ccccc1C#N
InChIInChI=1S/C15H13N3O2/c1-17(14-8-4-2-6-12(14)10-16)11-13-7-3-5-9-15(13)18(19)20/h2-9H,11H2,1H3
InChIKeyGSMJCCXSPFSRTQ-UHFFFAOYSA-N
XLogP3.10
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.10
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

2-[(2,3-dichlorophenyl)methyl-methylamino]benzonitrile
CID 103604235
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 61372789
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395
5-chloro-4-[methyl-[(2-nitrophenyl)methyl]amino]-1H-pyridazin-6-one
CID 32802360
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 9182584
3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
2-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 43420438
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
CID 115469458
2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 55247342
N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
CID 122144233

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile?
The IUPAC name of 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile (CID 112727031) is 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile?
The canonical SMILES for 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile is CN(Cc1ccccc1[N+](=O)[O-])c1ccccc1C#N.
What is the InChIKey of 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile?
The InChIKey is GSMJCCXSPFSRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-17(14-8-4-2-6-12(14)10-16)11-13-7-3-5-9-15(13)18(19)20/h2-9H,11H2,1H3.
What are the key properties of 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile?
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 112727031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).