2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid

C13H16N2O4 — CID 61405929

IUPAC2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
SMILESCC(NC(=O)Nc1ccc(O)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H16N2O4/c1-7(8-2-3-8)14-13(19)15-11-5-4-9(16)6-10(11)12(17)18/h4-8,16H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPWTNIEPSGROVSR-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.01
Rot. Bonds4

About 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid

2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid (PubChem CID 61405929) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
PubChem CID61405929
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
SMILESCC(NC(=O)Nc1ccc(O)cc1C(=O)O)C1CC1
InChIInChI=1S/C13H16N2O4/c1-7(8-2-3-8)14-13(19)15-11-5-4-9(16)6-10(11)12(17)18/h4-8,16H,2-3H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyPWTNIEPSGROVSR-UHFFFAOYSA-N
XLogP2.01
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824
5-hydroxy-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61471337
2-(1-cyclopropylethylcarbamoylamino)-3-methylbenzoic acid
CID 61197742
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-hydroxybenzoic acid
CID 61478806
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 61406052
2-(cyclobutylcarbamoylamino)-5-hydroxybenzoic acid
CID 62416782
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxybenzoic acid
CID 61406263
2-(dicyclopropylmethylcarbamoylamino)-5-fluorobenzoic acid
CID 61481026
1-(1-cyclopropylethyl)-3-(2-fluoro-5-methylphenyl)urea
CID 47133216
5-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279157
1-(1-cyclopropylethyl)-3-(2-ethylphenyl)urea
CID 47133266
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid?
The IUPAC name of 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid (CID 61405929) is 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid.
What is the SMILES notation for 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid?
The canonical SMILES for 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid is CC(NC(=O)Nc1ccc(O)cc1C(=O)O)C1CC1.
What is the InChIKey of 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid?
The InChIKey is PWTNIEPSGROVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(8-2-3-8)14-13(19)15-11-5-4-9(16)6-10(11)12(17)18/h4-8,16H,2-3H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid?
2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid is sourced from PubChem (CID 61405929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).