(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid

C10H6N2O6 — CID 23189849

IUPAC(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H6N2O6/c11-4-6(10(15)16)1-5-2-7(12(17)18)9(14)8(13)3-5/h1-3,13-14H,(H,15,16)/b6-1+
InChIKeyXDDDOLQEZBJWFZ-LZCJLJQNSA-N
MW250.17 g/mol
LogP1.00
Rot. Bonds3

About (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid

(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid (PubChem CID 23189849) has the molecular formula C10H6N2O6 and a molecular weight of 250.17 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
PubChem CID23189849
Molecular FormulaC10H6N2O6
Molecular Weight250.17 g/mol
Exact Mass250.02
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H6N2O6/c11-4-6(10(15)16)1-5-2-7(12(17)18)9(14)8(13)3-5/h1-3,13-14H,(H,15,16)/b6-1+
InChIKeyXDDDOLQEZBJWFZ-LZCJLJQNSA-N
XLogP1.00
TPSA144.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 51.00
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

Entacapone
CID 5281081
Nitecapone
CID 5464105
Benzonitrile, 3,4-dihydroxy-5-nitro-
CID 5748958
3-(3,4-Dihydroxy-5-nitrophenyl)-2-(piperidin-1-ylcarbonyl)prop-2-ennitrile, (2E)-
CID 44592489
(Z)-Entacapone
CID 21864625
AG 1288
CID 3856780
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-2-(1,3-oxazinane-3-carbonyl)prop-2-enenitrile
CID 134463701
Diethyl 2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]propanedioate
CID 155530022
3,4-Dihydroxy-5-nitrobenzoic acid
CID 14450982
1-(3,4-Dihydroxy-5-nitrophenyl)ethanone
CID 14450997
4-(3,4-Dihydroxy-5-nitro-phenyl)-3-methyl-but-3-en-2-one
CID 18990348
3-(3,4-Dihydroxy-5-nitro-phenyl)-1-phenyl-propenone
CID 18990395

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid (CID 23189849) is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid is N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
The InChIKey is XDDDOLQEZBJWFZ-LZCJLJQNSA-N. The full InChI is InChI=1S/C10H6N2O6/c11-4-6(10(15)16)1-5-2-7(12(17)18)9(14)8(13)3-5/h1-3,13-14H,(H,15,16)/b6-1+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid has a molecular weight of 250.17 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 23189849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).