3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid

C10H7NO6 — CID 3795170

IUPAC3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid
SMILESO=CC(=CO)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-5,12H,(H,14,15)
InChIKeyAYMDTXXADJGCEA-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.39
Rot. Bonds4

About 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid

3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid (PubChem CID 3795170) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid
PubChem CID3795170
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid
SMILESO=CC(=CO)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-5,12H,(H,14,15)
InChIKeyAYMDTXXADJGCEA-UHFFFAOYSA-N
XLogP1.39
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

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3-(diethylamino)-2-nitrobenzoic acid
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CID 70569621
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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid (CID 3795170) is 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid is O=CC(=CO)c1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid?
The InChIKey is AYMDTXXADJGCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-5,12H,(H,14,15).
What are the key properties of 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid?
3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid has a molecular weight of 237.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 3795170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).