4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile

C15H12ClN3O2 — CID 60918995

IUPAC4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c16-15-6-5-14(19(20)21)7-13(15)10-18-9-12-3-1-11(8-17)2-4-12/h1-7,18H,9-10H2
InChIKeyMJGLWJHFFHJQPC-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.41
Rot. Bonds5

About 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile

4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile (PubChem CID 60918995) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
PubChem CID60918995
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O2/c16-15-6-5-14(19(20)21)7-13(15)10-18-9-12-3-1-11(8-17)2-4-12/h1-7,18H,9-10H2
InChIKeyMJGLWJHFFHJQPC-UHFFFAOYSA-N
XLogP3.41
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.41
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-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
3-chloro-4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 107807161
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]-1-(2-methoxy-4-pyridinyl)methanamine
CID 62316745
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
4-[(2-chloro-6-nitroanilino)methyl]benzonitrile
CID 62084426
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile (CID 60918995) is 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile is N#Cc1ccc(CNCc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile?
The InChIKey is MJGLWJHFFHJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c16-15-6-5-14(19(20)21)7-13(15)10-18-9-12-3-1-11(8-17)2-4-12/h1-7,18H,9-10H2.
What are the key properties of 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile?
4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile has a molecular weight of 301.73 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60918995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).