3,4-dihydroxy-5-nitrobenzoic acid

C7H5NO6 — CID 14450982

IUPAC3,4-dihydroxy-5-nitrobenzoic acid
SMILESO=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)
InChIKeyHDPSONAKHMNQPA-UHFFFAOYSA-N
MW199.12 g/mol
LogP0.70
Rot. Bonds2

About 3,4-dihydroxy-5-nitrobenzoic acid

3,4-dihydroxy-5-nitrobenzoic acid (PubChem CID 14450982) has the molecular formula C7H5NO6 and a molecular weight of 199.12 g/mol. Its IUPAC name is 3,4-dihydroxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5-nitrobenzoic acid
PubChem CID14450982
Molecular FormulaC7H5NO6
Molecular Weight199.12 g/mol
Exact Mass199.01
IUPAC Name3,4-dihydroxy-5-nitrobenzoic acid
SMILESO=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)
InChIKeyHDPSONAKHMNQPA-UHFFFAOYSA-N
XLogP0.70
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 50.70
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tolcapone
CID 4659569
Nitecapone
CID 5464105
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
CID 3495594
3,4-Dihydroxy-5-nitrobenzaldehyde
CID 5748957
Nebicapone
CID 9838389
5-Nitrovanillin
CID 81134
4-Hydroxy-3-nitrobenzoic acid
CID 12033
4-Hydroxy-3-methoxy-5-nitrobenzoic acid
CID 15527939
Entacapone acid
CID 23189849
3,5-Dinitro-4-hydroxybenzoic acid
CID 70552
(3-Fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
CID 165430622
3-(3,4-Dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 21459105

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-nitrobenzoic acid?
The IUPAC name of 3,4-dihydroxy-5-nitrobenzoic acid (CID 14450982) is 3,4-dihydroxy-5-nitrobenzoic acid.
What is the SMILES notation for 3,4-dihydroxy-5-nitrobenzoic acid?
The canonical SMILES for 3,4-dihydroxy-5-nitrobenzoic acid is O=C(O)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dihydroxy-5-nitrobenzoic acid?
The InChIKey is HDPSONAKHMNQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12).
What are the key properties of 3,4-dihydroxy-5-nitrobenzoic acid?
3,4-dihydroxy-5-nitrobenzoic acid has a molecular weight of 199.12 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-nitrobenzoic acid is sourced from PubChem (CID 14450982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).