2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid

C13H15ClN2O4 — CID 61399256

IUPAC2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)NC1CCOCC1
InChIInChI=1S/C13H15ClN2O4/c14-11-7-9(1-2-10(11)12(17)18)16-13(19)15-8-3-5-20-6-4-8/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19)
InChIKeyRUNCITIUQRFDEK-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.34
Rot. Bonds3

About 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid

2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid (PubChem CID 61399256) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
PubChem CID61399256
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)NC1CCOCC1
InChIInChI=1S/C13H15ClN2O4/c14-11-7-9(1-2-10(11)12(17)18)16-13(19)15-8-3-5-20-6-4-8/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19)
InChIKeyRUNCITIUQRFDEK-UHFFFAOYSA-N
XLogP2.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 107796002
2-chloro-4-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548831
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
2-fluoro-4-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 107793067
3,5-dichloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 82811187
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
2-bromo-5-(oxolan-3-ylcarbamoylamino)benzoic acid
CID 115295933
2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714501
2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462421
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
2-chloro-4-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62968868
1-(4-chlorophenyl)-3-[1-(oxan-4-yl)piperidin-4-yl]urea
CID 94862524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid (CID 61399256) is 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)c(Cl)c1)NC1CCOCC1.
What is the InChIKey of 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
The InChIKey is RUNCITIUQRFDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-11-7-9(1-2-10(11)12(17)18)16-13(19)15-8-3-5-20-6-4-8/h1-2,7-8H,3-6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid?
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61399256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).