2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid

C12H12ClN3O2 — CID 62741745

IUPAC2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
SMILESCc1[nH]cnc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H12ClN3O2/c1-7-11(16-6-15-7)5-14-8-2-3-10(13)9(4-8)12(17)18/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyZIGWQZWTSLZISV-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid

2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid (PubChem CID 62741745) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
PubChem CID62741745
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
SMILESCc1[nH]cnc1CNc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H12ClN3O2/c1-7-11(16-6-15-7)5-14-8-2-3-10(13)9(4-8)12(17)18/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyZIGWQZWTSLZISV-UHFFFAOYSA-N
XLogP2.68
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N,N-dimethyl-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62749405
2-fluoro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62748327
2-chloro-4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzonitrile
CID 55114875
4-[(5-methyl-1H-imidazol-4-yl)methylamino]benzamide
CID 62747967
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid
CID 62329578
2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
CID 62474405
methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
CID 62748889
4-bromo-2,6-dichloro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62748520
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
4-ethoxy-3-fluoro-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 113399717
3,5-dichloro-4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62743219

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid (CID 62741745) is 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid is Cc1[nH]cnc1CNc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid?
The InChIKey is ZIGWQZWTSLZISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-7-11(16-6-15-7)5-14-8-2-3-10(13)9(4-8)12(17)18/h2-4,6,14H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid?
2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid has a molecular weight of 265.70 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid is sourced from PubChem (CID 62741745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).