3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile

C16H12ClN3O2 — CID 7596206

IUPAC3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile
SMILESN#CC/C(=N\Cc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O2/c17-14-6-4-12(5-7-14)11-19-16(8-9-18)13-2-1-3-15(10-13)20(21)22/h1-7,10H,8,11H2/b19-16+
InChIKeyHETTZYITXAKPNL-KNTRCKAVSA-N
MW313.74 g/mol
LogP4.15
Rot. Bonds5

About 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile

3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile (PubChem CID 7596206) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile
PubChem CID7596206
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile
SMILESN#CC/C(=N\Cc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12ClN3O2/c17-14-6-4-12(5-7-14)11-19-16(8-9-18)13-2-1-3-15(10-13)20(21)22/h1-7,10H,8,11H2/b19-16+
InChIKeyHETTZYITXAKPNL-KNTRCKAVSA-N
XLogP4.15
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4779847
4-nitro-N-[(4-nitrophenyl)methyl]benzenecarboximidoyl chloride
CID 14472344
3-[5-(4-chlorophenyl)furan-2-yl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3392732
[[N-benzyl-C-(3-nitrophenyl)carbonimidoyl]amino] acetate
CID 6611838
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4645518
3-nitrobenzoyl iodide
CID 87511250
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile (CID 7596206) is 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile is N#CC/C(=N\Cc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile?
The InChIKey is HETTZYITXAKPNL-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-14-6-4-12(5-7-14)11-19-16(8-9-18)13-2-1-3-15(10-13)20(21)22/h1-7,10H,8,11H2/b19-16+.
What are the key properties of 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile?
3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile has a molecular weight of 313.74 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile is sourced from PubChem (CID 7596206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).