2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid

C13H13ClN4O3 — CID 63294627

IUPAC2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
SMILESCn1ccnc1CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H13ClN4O3/c1-18-5-4-15-11(18)7-16-13(21)17-8-2-3-10(14)9(6-8)12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyMRIQQULZGLKXQB-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.09
Rot. Bonds4

About 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid

2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63294627) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID63294627
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
SMILESCn1ccnc1CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H13ClN4O3/c1-18-5-4-15-11(18)7-16-13(21)17-8-2-3-10(14)9(6-8)12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21)
InChIKeyMRIQQULZGLKXQB-UHFFFAOYSA-N
XLogP2.09
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294408
1-(4-chlorophenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 110446812
2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303931
2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
CID 63293690
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
1-[3-(1-hydroxyethyl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295753
1-(4-butoxyphenyl)-3-[(1-methylimidazol-2-yl)methyl]urea
CID 118784639
2-chloro-5-[2-(1-methylimidazol-2-yl)sulfanylpropanoylamino]benzoic acid
CID 23830355
1-[3-[1-(methylamino)ethyl]phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
CID 63295845
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81178009
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid (CID 63294627) is 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid is Cn1ccnc1CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is MRIQQULZGLKXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-18-5-4-15-11(18)7-16-13(21)17-8-2-3-10(14)9(6-8)12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,16,17,21).
What are the key properties of 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid?
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 308.73 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63294627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).