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

C16H9Cl2N3O4 — CID 19574936

IUPAC(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H9Cl2N3O4/c17-11-2-1-3-12(15(11)18)20-16(23)10(8-19)6-9-4-5-14(22)13(7-9)21(24)25/h1-7,22H,(H,20,23)/b10-6-
InChIKeyPOTRAIWLELMNOC-POHAHGRESA-N
MW378.17 g/mol
LogP4.15
Rot. Bonds4

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

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide (PubChem CID 19574936) has the molecular formula C16H9Cl2N3O4 and a molecular weight of 378.17 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
PubChem CID19574936
Molecular FormulaC16H9Cl2N3O4
Molecular Weight378.17 g/mol
Exact Mass377.00
IUPAC Name(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H9Cl2N3O4/c17-11-2-1-3-12(15(11)18)20-16(23)10(8-19)6-9-4-5-14(22)13(7-9)21(24)25/h1-7,22H,(H,20,23)/b10-6-
InChIKeyPOTRAIWLELMNOC-POHAHGRESA-N
XLogP4.15
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108825097
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 6283081
(E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 7971344
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(E)-2-cyano-3-(2,3-dichlorophenyl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 18207497
4-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7333267
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18863606
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(E)-N-(2-chlorophenyl)-2-cyano-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 60512230

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide (CID 19574936) is (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide is N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide?
The InChIKey is POTRAIWLELMNOC-POHAHGRESA-N. The full InChI is InChI=1S/C16H9Cl2N3O4/c17-11-2-1-3-12(15(11)18)20-16(23)10(8-19)6-9-4-5-14(22)13(7-9)21(24)25/h1-7,22H,(H,20,23)/b10-6-.
What are the key properties of (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide has a molecular weight of 378.17 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19574936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).