methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate

C12H12ClN3O2 — CID 62761924

IUPACmethyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1cnc[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10-4-8(13)2-3-11(10)15-6-9-5-14-7-16-9/h2-5,7,15H,6H2,1H3,(H,14,16)
InChIKeyMLOQUXGTVRSFQP-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.46
Rot. Bonds4

About methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate

methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate (PubChem CID 62761924) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
PubChem CID62761924
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCc1cnc[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10-4-8(13)2-3-11(10)15-6-9-5-14-7-16-9/h2-5,7,15H,6H2,1H3,(H,14,16)
InChIKeyMLOQUXGTVRSFQP-UHFFFAOYSA-N
XLogP2.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63657617
5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-(propylamino)benzamide
CID 65236480
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
methyl 2-[(5-bromothiophen-2-yl)methylamino]-5-chlorobenzoate
CID 43678811
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
5-chloro-N-(1H-imidazol-5-ylmethyl)-2,4-dimethoxyaniline
CID 62761367
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
2-chloro-4-fluoro-N-(1H-imidazol-5-ylmethyl)aniline
CID 62762095

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate (CID 62761924) is methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate is COC(=O)c1cc(Cl)ccc1NCc1cnc[nH]1.
What is the InChIKey of methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate?
The InChIKey is MLOQUXGTVRSFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-12(17)10-4-8(13)2-3-11(10)15-6-9-5-14-7-16-9/h2-5,7,15H,6H2,1H3,(H,14,16).
What are the key properties of methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate?
methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate has a molecular weight of 265.70 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate is sourced from PubChem (CID 62761924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).