3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid

C10H7NO6 — CID 2736544

IUPAC3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid
SMILESO=CC(C=O)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17/h1-5,7H,(H,14,15)
InChIKeyGZWXVHDRRQJPHX-UHFFFAOYSA-N
MW237.17 g/mol
LogP0.77
Rot. Bonds5

About 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid

3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid (PubChem CID 2736544) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid
PubChem CID2736544
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid
SMILESO=CC(C=O)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H7NO6/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17/h1-5,7H,(H,14,15)
InChIKeyGZWXVHDRRQJPHX-UHFFFAOYSA-N
XLogP0.77
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(1-fluoroethyl)-4-nitrobenzoic acid
CID 174733144
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
3-[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]-4-nitrobenzoic acid;hydrate
CID 2769590
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid?
The IUPAC name of 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid (CID 2736544) is 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid is O=CC(C=O)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid?
The InChIKey is GZWXVHDRRQJPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-4-7(5-13)8-3-6(10(14)15)1-2-9(8)11(16)17/h1-5,7H,(H,14,15).
What are the key properties of 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid?
3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid has a molecular weight of 237.17 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 2736544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).