3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid

C11H10N2O5 — CID 69078594

IUPAC3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O5/c14-10(12-8-1-2-8)6-3-7(11(15)16)5-9(4-6)13(17)18/h3-5,8H,1-2H2,(H,12,14)(H,15,16)
InChIKeyRSOSWIOCMYXNPO-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.19
Rot. Bonds4

About 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid

3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid (PubChem CID 69078594) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
PubChem CID69078594
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(C(=O)NC2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O5/c14-10(12-8-1-2-8)6-3-7(11(15)16)5-9(4-6)13(17)18/h3-5,8H,1-2H2,(H,12,14)(H,15,16)
InChIKeyRSOSWIOCMYXNPO-UHFFFAOYSA-N
XLogP1.19
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
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

1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide
CID 114297283
3-[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]carbamoyl]-5-nitrobenzoic acid
CID 120550986
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
CID 81478632
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689
3-nitro-5-[(2-oxopiperidin-3-yl)carbamoyl]benzoic acid
CID 119182885
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321098
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid (CID 69078594) is 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid is O=C(O)c1cc(C(=O)NC2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid?
The InChIKey is RSOSWIOCMYXNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-10(12-8-1-2-8)6-3-7(11(15)16)5-9(4-6)13(17)18/h3-5,8H,1-2H2,(H,12,14)(H,15,16).
What are the key properties of 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid?
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid has a molecular weight of 250.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid is sourced from PubChem (CID 69078594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).