2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile

C15H12ClN3O2 — CID 107804629

IUPAC2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c1C#N
InChIInChI=1S/C15H12ClN3O2/c1-10-3-2-4-14(13(10)8-17)18-9-11-7-12(16)5-6-15(11)19(20)21/h2-7,18H,9H2,1H3
InChIKeyYTKLOAKLKKZDON-UHFFFAOYSA-N
MW301.73 g/mol
LogP4.04
Rot. Bonds4

About 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile

2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile (PubChem CID 107804629) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile
PubChem CID107804629
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c1C#N
InChIInChI=1S/C15H12ClN3O2/c1-10-3-2-4-14(13(10)8-17)18-9-11-7-12(16)5-6-15(11)19(20)21/h2-7,18H,9H2,1H3
InChIKeyYTKLOAKLKKZDON-UHFFFAOYSA-N
XLogP4.04
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 54.04
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

5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
CID 63429420
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile
CID 107789479
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
CID 78998966
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile (CID 107804629) is 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile is Cc1cccc(NCc2cc(Cl)ccc2[N+](=O)[O-])c1C#N.
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile?
The InChIKey is YTKLOAKLKKZDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-10-3-2-4-14(13(10)8-17)18-9-11-7-12(16)5-6-15(11)19(20)21/h2-7,18H,9H2,1H3.
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile?
2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile has a molecular weight of 301.73 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107804629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).