(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

C18H14ClN3O3 — CID 6109309

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H14ClN3O3/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-16(19)17(10-13)22(24)25/h2-10,12H,1H3,(H,21,23)/b15-9+
InChIKeyKIZGUZNDUXESAE-OQLLNIDSSA-N
MW355.78 g/mol
LogP4.03
Rot. Bonds5

About (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 6109309) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID6109309
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H14ClN3O3/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-16(19)17(10-13)22(24)25/h2-10,12H,1H3,(H,21,23)/b15-9+
InChIKeyKIZGUZNDUXESAE-OQLLNIDSSA-N
XLogP4.03
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.03
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

(E)-3-(5-chloro-2-hydroxy-3-nitrophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 2457416
(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238508
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
3-(4-chloro-3-nitrophenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 4874915
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(Z)-3-(3-bromo-4-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7275658
(Z)-3-(3-bromophenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 40600136
(Z)-2-cyano-3-(4-nitroanilino)-N-(1-phenylethyl)prop-2-enamide
CID 108839972

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 6109309) is (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is KIZGUZNDUXESAE-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-12(14-5-3-2-4-6-14)21-18(23)15(11-20)9-13-7-8-16(19)17(10-13)22(24)25/h2-10,12H,1H3,(H,21,23)/b15-9+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 355.78 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 6109309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).