3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid

C12H14N2O4 — CID 113485748

IUPAC3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2ccc(C(=O)O)cc2O)CC1
InChIInChI=1S/C12H14N2O4/c1-12(4-5-12)14-11(18)13-8-3-2-7(10(16)17)6-9(8)15/h2-3,6,15H,4-5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyOEKBZTHDISOARV-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.76
Rot. Bonds3

About 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid

3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid (PubChem CID 113485748) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
PubChem CID113485748
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid
SMILESCC1(NC(=O)Nc2ccc(C(=O)O)cc2O)CC1
InChIInChI=1S/C12H14N2O4/c1-12(4-5-12)14-11(18)13-8-3-2-7(10(16)17)6-9(8)15/h2-3,6,15H,4-5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyOEKBZTHDISOARV-UHFFFAOYSA-N
XLogP1.76
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-(propylcarbamoylamino)benzoic acid
CID 60829260
3-hydroxy-4-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63924927
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
3-hydroxy-4-[(2-methylthiolane-2-carbonyl)amino]benzoic acid
CID 81451697
3-hydroxy-4-[(2-methoxy-2-oxoethyl)carbamoylamino]benzoic acid
CID 61181802
3-hydroxy-4-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523745
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
5-iodo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64687267
3-hydroxy-4-(prop-2-enoylamino)benzoic acid
CID 45089793
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid (CID 113485748) is 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid is CC1(NC(=O)Nc2ccc(C(=O)O)cc2O)CC1.
What is the InChIKey of 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid?
The InChIKey is OEKBZTHDISOARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(4-5-12)14-11(18)13-8-3-2-7(10(16)17)6-9(8)15/h2-3,6,15H,4-5H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid?
3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1-methylcyclopropyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 113485748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).