2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid

C11H9NO5 — CID 23458570

IUPAC2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO5/c13-10(8-5-9(8)11(14)15)6-2-1-3-7(4-6)12(16)17/h1-4,8-9H,5H2,(H,14,15)
InChIKeyWPVHFLPBKMKKRW-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.50
Rot. Bonds4

About 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid

2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 23458570) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
PubChem CID23458570
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO5/c13-10(8-5-9(8)11(14)15)6-2-1-3-7(4-6)12(16)17/h1-4,8-9H,5H2,(H,14,15)
InChIKeyWPVHFLPBKMKKRW-UHFFFAOYSA-N
XLogP1.50
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
4-(3-nitrobenzoyl)benzoic acid
CID 803392
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
benzamide;3-nitrobenzoic acid
CID 139144379

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid (CID 23458570) is 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is WPVHFLPBKMKKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-10(8-5-9(8)11(14)15)6-2-1-3-7(4-6)12(16)17/h1-4,8-9H,5H2,(H,14,15).
What are the key properties of 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid?
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 23458570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).