3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid

C11H12N2O6 — CID 22754121

IUPAC3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
SMILESCC(O)CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-6(14)5-12-10(15)7-2-8(11(16)17)4-9(3-7)13(18)19/h2-4,6,14H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyPLOOSLXUCKGWTD-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.40
Rot. Bonds5

About 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid

3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid (PubChem CID 22754121) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
PubChem CID22754121
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
SMILESCC(O)CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6/c1-6(14)5-12-10(15)7-2-8(11(16)17)4-9(3-7)13(18)19/h2-4,6,14H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyPLOOSLXUCKGWTD-UHFFFAOYSA-N
XLogP0.40
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-bromo-N-[(2R)-2-hydroxypropyl]-5-nitrobenzamide
CID 83032262
3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
CID 119182962
3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-5-nitrobenzoic acid
CID 119181427
3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 119185338
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
5-[(3-carboxy-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 177101817
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]-5-nitrobenzoic acid
CID 22749357
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid (CID 22754121) is 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid is CC(O)CNC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid?
The InChIKey is PLOOSLXUCKGWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6(14)5-12-10(15)7-2-8(11(16)17)4-9(3-7)13(18)19/h2-4,6,14H,5H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid?
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid is sourced from PubChem (CID 22754121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).