(E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide

C16H13N3O4 — CID 142292142

IUPAC(E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(N=O)c1)C(=O)NC1=CCCC=C1
InChIInChI=1S/C16H13N3O4/c17-9-11(16(22)18-12-4-2-1-3-5-12)6-10-7-13(19-23)15(21)14(20)8-10/h2,4-8,20-21H,1,3H2,(H,18,22)/b11-6+
InChIKeyVMQJVLOKRNEPPE-IZZDOVSWSA-N
MW311.30 g/mol
LogP2.75
Rot. Bonds4

About (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide

(E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide (PubChem CID 142292142) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide
PubChem CID142292142
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name(E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cc(O)c(O)c(N=O)c1)C(=O)NC1=CCCC=C1
InChIInChI=1S/C16H13N3O4/c17-9-11(16(22)18-12-4-2-1-3-5-12)6-10-7-13(19-23)15(21)14(20)8-10/h2,4-8,20-21H,1,3H2,(H,18,22)/b11-6+
InChIKeyVMQJVLOKRNEPPE-IZZDOVSWSA-N
XLogP2.75
TPSA122.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide
CID 145215162
(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11577260
N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide
CID 54450974
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 145215241
methyl N-cyclohexa-1,5-dien-1-ylcarbamate
CID 145077973
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
N-(3-bromophenyl)-2-cyano-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enamide
CID 5244228
N-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 3290569
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 9186857
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 9187387

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide (CID 142292142) is (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide is N#C/C(=C\c1cc(O)c(O)c(N=O)c1)C(=O)NC1=CCCC=C1.
What is the InChIKey of (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide?
The InChIKey is VMQJVLOKRNEPPE-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-9-11(16(22)18-12-4-2-1-3-5-12)6-10-7-13(19-23)15(21)14(20)8-10/h2,4-8,20-21H,1,3H2,(H,18,22)/b11-6+.
What are the key properties of (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide?
(E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide has a molecular weight of 311.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide is sourced from PubChem (CID 142292142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).