5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid

C12H13ClN2O3 — CID 61182658

IUPAC5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CC1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c13-8-3-4-10(9(5-8)11(16)17)15-12(18)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H2,14,15,18)
InChIKeyZJZUGUUEJGLZAQ-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid

5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid (PubChem CID 61182658) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
PubChem CID61182658
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CC1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H13ClN2O3/c13-8-3-4-10(9(5-8)11(16)17)15-12(18)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H2,14,15,18)
InChIKeyZJZUGUUEJGLZAQ-UHFFFAOYSA-N
XLogP2.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881
5-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61186634
3,5-dichloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182305
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
1-(2,4-dichlorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912758
5-chloro-2-(2-ethoxyethylcarbamoylamino)benzoic acid
CID 61202362
5-fluoro-2-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414704
5-chloro-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 61197814
5-chloro-4-(cyclopropylmethylcarbamoylamino)-2-methoxybenzoic acid
CID 61182662
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297476

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid (CID 61182658) is 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid is O=C(NCC1CC1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
The InChIKey is ZJZUGUUEJGLZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-8-3-4-10(9(5-8)11(16)17)15-12(18)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid?
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid has a molecular weight of 268.70 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61182658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).