3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile

C16H12ClN3O2 — CID 4779847

IUPAC3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC=C(NCc1ccc(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/h1-8,10,19H,11H2
InChIKeyMUAMJBXKPPIPMQ-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.90
Rot. Bonds5

About 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile

3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4779847) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID4779847
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC=C(NCc1ccc(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/h1-8,10,19H,11H2
InChIKeyMUAMJBXKPPIPMQ-UHFFFAOYSA-N
XLogP3.90
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
3-[(4-chlorophenyl)methylimino]-3-(3-nitrophenyl)propanenitrile
CID 7596206
N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
N-[(4-chlorophenyl)methyl]-5-nitropyridine-3-carboxamide
CID 71400732
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 8587854
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile (CID 4779847) is 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile is N#CC=C(NCc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is MUAMJBXKPPIPMQ-UHFFFAOYSA-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/h1-8,10,19H,11H2.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile?
3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 313.74 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4779847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).