3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide

C16H10ClN3O3 — CID 960318

IUPAC3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
SMILESN#Cc1ccccc1NC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O3/c17-13-7-5-11(9-15(13)20(22)23)6-8-16(21)19-14-4-2-1-3-12(14)10-18/h1-9H,(H,19,21)
InChIKeyZDSUPYMORDSPRE-UHFFFAOYSA-N
MW327.73 g/mol
LogP3.77
Rot. Bonds4

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

3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide (PubChem CID 960318) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
PubChem CID960318
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide
SMILESN#Cc1ccccc1NC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClN3O3/c17-13-7-5-11(9-15(13)20(22)23)6-8-16(21)19-14-4-2-1-3-12(14)10-18/h1-9H,(H,19,21)
InChIKeyZDSUPYMORDSPRE-UHFFFAOYSA-N
XLogP3.77
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-3-nitrophenyl)-N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 98601374
(E)-N-(3-chloro-2-fluorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 26309297
N-(4-chloro-3-nitrophenyl)-N'-(2-cyanophenyl)oxamide
CID 108501526
3-(4-chloro-3-nitrophenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 1302629
S-[2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576785
N-(2-benzoyl-4-chlorophenyl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 4512617
3-(2-chlorophenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 966078
3-(4-chloro-3-nitrophenyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 4512953
4-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 6213980
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
4-[3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 4811033
3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzonitrile
CID 52643830

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide?
The IUPAC name of 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide (CID 960318) is 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide?
The canonical SMILES for 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide is N#Cc1ccccc1NC(=O)C=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide?
The InChIKey is ZDSUPYMORDSPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c17-13-7-5-11(9-15(13)20(22)23)6-8-16(21)19-14-4-2-1-3-12(14)10-18/h1-9H,(H,19,21).
What are the key properties of 3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide?
3-(4-chloro-3-nitrophenyl)-N-(2-cyanophenyl)prop-2-enamide has a molecular weight of 327.73 g/mol, XLogP of 3.77, 4 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)-N-(2-cyanophenyl)prop-2-enamide is sourced from PubChem (CID 960318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).