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

C9H7NO6 — CID 10105070

IUPAC(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1-
InChIKeyWIGNVYQMAXKHTQ-UPHRSURJSA-N
MW225.16 g/mol
LogP1.10
Rot. Bonds3

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

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid (PubChem CID 10105070) has the molecular formula C9H7NO6 and a molecular weight of 225.16 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
PubChem CID10105070
Molecular FormulaC9H7NO6
Molecular Weight225.16 g/mol
Exact Mass225.03
IUPAC Name(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1-
InChIKeyWIGNVYQMAXKHTQ-UPHRSURJSA-N
XLogP1.10
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 51.10
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': '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

3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane
CID 143551437
2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 75073984
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid
CID 67708590
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
2-[(E)-2-(3,4-dihydroxy-5-nitrophenyl)ethenyl]-8-hydroxyquinoline-7-carboxylic acid
CID 135867554
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid (CID 10105070) is (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C\c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
The InChIKey is WIGNVYQMAXKHTQ-UPHRSURJSA-N. The full InChI is InChI=1S/C9H7NO6/c11-7-4-5(1-2-8(12)13)3-6(9(7)14)10(15)16/h1-4,11,14H,(H,12,13)/b2-1-.
What are the key properties of (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid?
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid has a molecular weight of 225.16 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 10105070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).