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

C16H9ClFN3O3 — CID 3134597

IUPACN-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClFN3O3/c17-12-3-6-14(15(8-12)21(23)24)20-16(22)11(9-19)7-10-1-4-13(18)5-2-10/h1-8H,(H,20,22)
InChIKeyYVMAMADPQHZICK-UHFFFAOYSA-N
MW345.72 g/mol
LogP3.93
Rot. Bonds4

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

N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 3134597) has the molecular formula C16H9ClFN3O3 and a molecular weight of 345.72 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
PubChem CID3134597
Molecular FormulaC16H9ClFN3O3
Molecular Weight345.72 g/mol
Exact Mass345.03
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClFN3O3/c17-12-3-6-14(15(8-12)21(23)24)20-16(22)11(9-19)7-10-1-4-13(18)5-2-10/h1-8H,(H,20,22)
InChIKeyYVMAMADPQHZICK-UHFFFAOYSA-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

3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide (CID 3134597) is N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide is N#CC(=Cc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is YVMAMADPQHZICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFN3O3/c17-12-3-6-14(15(8-12)21(23)24)20-16(22)11(9-19)7-10-1-4-13(18)5-2-10/h1-8H,(H,20,22).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide?
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)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 N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 3134597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).