4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid

C12H13ClN2O3 — CID 62415793

IUPAC4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1Cl)NC1CCC1
InChIInChI=1S/C12H13ClN2O3/c13-9-5-4-7(11(16)17)6-10(9)15-12(18)14-8-2-1-3-8/h4-6,8H,1-3H2,(H,16,17)(H2,14,15,18)
InChIKeyDCJRJNUVZAOXPJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.71
Rot. Bonds3

About 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid

4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid (PubChem CID 62415793) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
PubChem CID62415793
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
SMILESO=C(Nc1cc(C(=O)O)ccc1Cl)NC1CCC1
InChIInChI=1S/C12H13ClN2O3/c13-9-5-4-7(11(16)17)6-10(9)15-12(18)14-8-2-1-3-8/h4-6,8H,1-3H2,(H,16,17)(H2,14,15,18)
InChIKeyDCJRJNUVZAOXPJ-UHFFFAOYSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-[(3-methylcyclobutyl)carbamoylamino]benzoic acid
CID 113467373
1-cyclopentyl-3-(2,5-dichlorophenyl)urea
CID 47192576
4-chloro-3-[(2-methoxycyclopentyl)carbamoylamino]benzoic acid
CID 62088259
4-chloro-3-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 47223819
1-cyclohexyl-3-[2,5-dichloro-4-(cyclohexylcarbamoylamino)phenyl]urea
CID 4253311
4-methyl-3-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61198764
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
1-(2-chloro-4-methylphenyl)-3-cyclobutylurea
CID 115617867
4-bromo-3-[(4-hydroxycyclohexyl)carbamoylamino]benzoic acid
CID 107813922
5-chloro-4-(cyclobutylcarbamoylamino)-2-methoxybenzoic acid
CID 62416581
4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803
1-(2-chloro-5-iodophenyl)-3-(oxepan-4-yl)urea
CID 136520804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid (CID 62415793) is 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid is O=C(Nc1cc(C(=O)O)ccc1Cl)NC1CCC1.
What is the InChIKey of 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid?
The InChIKey is DCJRJNUVZAOXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-5-4-7(11(16)17)6-10(9)15-12(18)14-8-2-1-3-8/h4-6,8H,1-3H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid?
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid has a molecular weight of 268.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62415793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).