(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide

C16H8Cl3N3O3 — CID 20834811

IUPAC(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H8Cl3N3O3/c17-11-2-1-9(13(19)6-11)5-10(8-20)16(23)21-14-4-3-12(18)7-15(14)22(24)25/h1-7H,(H,21,23)/b10-5-
InChIKeyXYCKLVNCTJSTHF-YHYXMXQVSA-N
MW396.62 g/mol
LogP5.10
Rot. Bonds4

About (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide

(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 20834811) has the molecular formula C16H8Cl3N3O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID20834811
Molecular FormulaC16H8Cl3N3O3
Molecular Weight396.62 g/mol
Exact Mass394.96
IUPAC Name(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H8Cl3N3O3/c17-11-2-1-9(13(19)6-11)5-10(8-20)16(23)21-14-4-3-12(18)7-15(14)22(24)25/h1-7H,(H,21,23)/b10-5-
InChIKeyXYCKLVNCTJSTHF-YHYXMXQVSA-N
XLogP5.10
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.10
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)-2-cyano-3-(2,4-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18281569
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134486
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 20834810
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 18289861
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 22299402

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide (CID 20834811) is (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is N#C/C(=C/c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is XYCKLVNCTJSTHF-YHYXMXQVSA-N. The full InChI is InChI=1S/C16H8Cl3N3O3/c17-11-2-1-9(13(19)6-11)5-10(8-20)16(23)21-14-4-3-12(18)7-15(14)22(24)25/h1-7H,(H,21,23)/b10-5-.
What are the key properties of (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide?
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 396.62 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 20834811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).