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

C16H9ClFN3O3 — CID 7969568

IUPAC(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9ClFN3O3/c17-13-8-12(5-6-14(13)18)20-16(22)11(9-19)7-10-3-1-2-4-15(10)21(23)24/h1-8H,(H,20,22)/b11-7+
InChIKeyNGWVWNPYNDZPAG-YRNVUSSQSA-N
MW345.72 g/mol
LogP3.93
Rot. Bonds4

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

(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 7969568) has the molecular formula C16H9ClFN3O3 and a molecular weight of 345.72 g/mol. Its IUPAC name is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
PubChem CID7969568
Molecular FormulaC16H9ClFN3O3
Molecular Weight345.72 g/mol
Exact Mass345.03
IUPAC Name(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9ClFN3O3/c17-13-8-12(5-6-14(13)18)20-16(22)11(9-19)7-10-3-1-2-4-15(10)21(23)24/h1-8H,(H,20,22)/b11-7+
InChIKeyNGWVWNPYNDZPAG-YRNVUSSQSA-N
XLogP3.93
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.72
LogP ≤ 53.93
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)-N-(3-chlorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide
CID 119056356
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
CID 7969673
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
methyl 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
CID 6308958
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
N-(4-chlorophenyl)-2-cyano-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 2875752
2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78649930
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810
(E)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 126089060

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide (CID 7969568) is (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide is N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is NGWVWNPYNDZPAG-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H9ClFN3O3/c17-13-8-12(5-6-14(13)18)20-16(22)11(9-19)7-10-3-1-2-4-15(10)21(23)24/h1-8H,(H,20,22)/b11-7+.
What are the key properties of (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 345.72 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7969568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).