(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid

C10H8N2O4 — CID 145215241

IUPAC(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cc(N)c(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H8N2O4/c11-4-6(10(15)16)1-5-2-7(12)9(14)8(13)3-5/h1-3,13-14H,12H2,(H,15,16)/b6-1+
InChIKeyCIWSLIPIWXANSE-LZCJLJQNSA-N
MW220.18 g/mol
LogP0.67
Rot. Bonds2

About (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid

(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid (PubChem CID 145215241) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
PubChem CID145215241
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cc(N)c(O)c(O)c1)C(=O)O
InChIInChI=1S/C10H8N2O4/c11-4-6(10(15)16)1-5-2-7(12)9(14)8(13)3-5/h1-3,13-14H,12H2,(H,15,16)/b6-1+
InChIKeyCIWSLIPIWXANSE-LZCJLJQNSA-N
XLogP0.67
TPSA127.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide
CID 145215162
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
(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
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
CID 6447933
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
2-cyano-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoic acid
CID 89405416

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid (CID 145215241) is (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cc(N)c(O)c(O)c1)C(=O)O.
What is the InChIKey of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid?
The InChIKey is CIWSLIPIWXANSE-LZCJLJQNSA-N. The full InChI is InChI=1S/C10H8N2O4/c11-4-6(10(15)16)1-5-2-7(12)9(14)8(13)3-5/h1-3,13-14H,12H2,(H,15,16)/b6-1+.
What are the key properties of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid?
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid has a molecular weight of 220.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 145215241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).