3-(2-nitrobenzoyl)oxypent-4-enoic acid

C12H11NO6 — CID 167547638

IUPAC3-(2-nitrobenzoyl)oxypent-4-enoic acid
SMILESC=CC(CC(=O)O)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-2-8(7-11(14)15)19-12(16)9-5-3-4-6-10(9)13(17)18/h2-6,8H,1,7H2,(H,14,15)
InChIKeyLQPSVBLVILNLKI-UHFFFAOYSA-N
MW265.22 g/mol
LogP1.78
Rot. Bonds6

About 3-(2-nitrobenzoyl)oxypent-4-enoic acid

3-(2-nitrobenzoyl)oxypent-4-enoic acid (PubChem CID 167547638) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-(2-nitrobenzoyl)oxypent-4-enoic acid.

Molecular Properties

Compound Name3-(2-nitrobenzoyl)oxypent-4-enoic acid
PubChem CID167547638
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name3-(2-nitrobenzoyl)oxypent-4-enoic acid
SMILESC=CC(CC(=O)O)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO6/c1-2-8(7-11(14)15)19-12(16)9-5-3-4-6-10(9)13(17)18/h2-6,8H,1,7H2,(H,14,15)
InChIKeyLQPSVBLVILNLKI-UHFFFAOYSA-N
XLogP1.78
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
CID 167613597
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
but-3-enyl 2-nitrobenzoate
CID 118039661
3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid
CID 131861330
benzene;2-nitrobenzoic acid
CID 19891435
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
pent-1-en-3-yl 2-hydroxybenzoate
CID 11701252
diphenylbismuthanyl 2-nitrobenzoate
CID 138974203
[(1S)-1-(4-fluorophenyl)ethyl] 2-nitrobenzoate
CID 29434834
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
cyano 2-nitrobenzoate
CID 154624336
sodium;hydride;2-nitrobenzoic acid
CID 173210089

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrobenzoyl)oxypent-4-enoic acid?
The IUPAC name of 3-(2-nitrobenzoyl)oxypent-4-enoic acid (CID 167547638) is 3-(2-nitrobenzoyl)oxypent-4-enoic acid.
What is the SMILES notation for 3-(2-nitrobenzoyl)oxypent-4-enoic acid?
The canonical SMILES for 3-(2-nitrobenzoyl)oxypent-4-enoic acid is C=CC(CC(=O)O)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrobenzoyl)oxypent-4-enoic acid?
The InChIKey is LQPSVBLVILNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6/c1-2-8(7-11(14)15)19-12(16)9-5-3-4-6-10(9)13(17)18/h2-6,8H,1,7H2,(H,14,15).
What are the key properties of 3-(2-nitrobenzoyl)oxypent-4-enoic acid?
3-(2-nitrobenzoyl)oxypent-4-enoic acid has a molecular weight of 265.22 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrobenzoyl)oxypent-4-enoic acid is sourced from PubChem (CID 167547638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).