N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide

C17H10ClN3O3 — CID 54450974

IUPACN-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1cc(O)c(O)c(C#N)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H10ClN3O3/c18-13-2-1-3-14(7-13)21-17(24)12(9-20)5-10-4-11(8-19)16(23)15(22)6-10/h1-7,22-23H,(H,21,24)
InChIKeyWUYJJSIWICMQDS-UHFFFAOYSA-N
MW339.74 g/mol
LogP3.17
Rot. Bonds3

About N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide

N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide (PubChem CID 54450974) has the molecular formula C17H10ClN3O3 and a molecular weight of 339.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide
PubChem CID54450974
Molecular FormulaC17H10ClN3O3
Molecular Weight339.74 g/mol
Exact Mass339.04
IUPAC NameN-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1cc(O)c(O)c(C#N)c1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H10ClN3O3/c18-13-2-1-3-14(7-13)21-17(24)12(9-20)5-10-4-11(8-19)16(23)15(22)6-10/h1-7,22-23H,(H,21,24)
InChIKeyWUYJJSIWICMQDS-UHFFFAOYSA-N
XLogP3.17
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
N-(3-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7044224
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 40598329
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
(E)-N-(3-bromophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1366410
(Z)-N-(3-chlorophenyl)-2-cyano-3-(2-hydroxyanilino)prop-2-enamide
CID 108860407
(Z)-3-(3-chloroanilino)-2-cyano-N-(3-hydroxyphenyl)prop-2-enamide
CID 108816915
(E)-N-(3-chlorophenyl)-2-cyano-3-pyridin-2-ylprop-2-enamide
CID 29021882
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
CID 3759138

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide (CID 54450974) is N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide is N#CC(=Cc1cc(O)c(O)c(C#N)c1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide?
The InChIKey is WUYJJSIWICMQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O3/c18-13-2-1-3-14(7-13)21-17(24)12(9-20)5-10-4-11(8-19)16(23)15(22)6-10/h1-7,22-23H,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide?
N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide has a molecular weight of 339.74 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 54450974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).