2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid

C12H11ClN4O3 — CID 64525317

IUPAC2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncc[nH]1)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C12H11ClN4O3/c13-7-2-1-3-8(10(7)11(18)19)17-12(20)16-6-9-14-4-5-15-9/h1-5H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyTVSKPCPNDZJXDL-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.08
Rot. Bonds4

About 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid

2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid (PubChem CID 64525317) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
PubChem CID64525317
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ncc[nH]1)Nc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C12H11ClN4O3/c13-7-2-1-3-8(10(7)11(18)19)17-12(20)16-6-9-14-4-5-15-9/h1-5H,6H2,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyTVSKPCPNDZJXDL-UHFFFAOYSA-N
XLogP2.08
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 22439180
3-hydroxy-4-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid
CID 64525123
1-(3,4-dichlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 64531467
2-chloro-6-[2-(diethylamino)ethylcarbamoylamino]benzoic acid
CID 63723802
2-chloro-6-[[2-(methylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63723631
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
1-(1H-imidazol-2-ylmethyl)-3-[2-(3,4,5-trifluorophenyl)phenyl]urea
CID 75438861
1-(1H-imidazol-2-ylmethyl)-3-(2H-tetrazol-5-yl)urea
CID 154364354
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid
CID 104601596
2-chloro-6-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63723980
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid (CID 64525317) is 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ncc[nH]1)Nc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is TVSKPCPNDZJXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-7-2-1-3-8(10(7)11(18)19)17-12(20)16-6-9-14-4-5-15-9/h1-5H,6H2,(H,14,15)(H,18,19)(H2,16,17,20).
What are the key properties of 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid?
2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 294.70 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1H-imidazol-2-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 64525317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).