3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

C18H14ClN3O3 — CID 4874915

IUPAC3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H14ClN3O3/c19-16-7-6-14(11-17(16)22(24)25)10-15(12-20)18(23)21-9-8-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2,(H,21,23)
InChIKeyFWAAVOCWENUCPK-UHFFFAOYSA-N
MW355.78 g/mol
LogP3.51
Rot. Bonds6

About 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide

3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (PubChem CID 4874915) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
PubChem CID4874915
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C18H14ClN3O3/c19-16-7-6-14(11-17(16)22(24)25)10-15(12-20)18(23)21-9-8-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2,(H,21,23)
InChIKeyFWAAVOCWENUCPK-UHFFFAOYSA-N
XLogP3.51
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(E)-2-cyano-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 1178608
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(2-phenylethyl)prop-2-enamide
CID 1189790
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide (CID 4874915) is 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is N#CC(=Cc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCc1ccccc1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is FWAAVOCWENUCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-16-7-6-14(11-17(16)22(24)25)10-15(12-20)18(23)21-9-8-13-4-2-1-3-5-13/h1-7,10-11H,8-9H2,(H,21,23).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide?
3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 355.78 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 4874915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).