methyl 4-amino-1H-benzimidazole-5-carboxylate

C9H9N3O2 — CID 131010029

IUPACmethyl 4-amino-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cnc2c1N
InChIInChI=1S/C9H9N3O2/c1-14-9(13)5-2-3-6-8(7(5)10)12-4-11-6/h2-4H,10H2,1H3,(H,11,12)
InChIKeyRXBJCUJEBKNHEJ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.93
Rot. Bonds1

About methyl 4-amino-1H-benzimidazole-5-carboxylate

methyl 4-amino-1H-benzimidazole-5-carboxylate (PubChem CID 131010029) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is methyl 4-amino-1H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1H-benzimidazole-5-carboxylate
PubChem CID131010029
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Namemethyl 4-amino-1H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cnc2c1N
InChIInChI=1S/C9H9N3O2/c1-14-9(13)5-2-3-6-8(7(5)10)12-4-11-6/h2-4H,10H2,1H3,(H,11,12)
InChIKeyRXBJCUJEBKNHEJ-UHFFFAOYSA-N
XLogP0.93
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 7-methoxy-1H-benzimidazole-4-carboxylate
CID 22663455
4-formyl-1H-benzimidazole-5-carboxamide
CID 130926253
methyl 5-amino-3-chloroquinoline-6-carboxylate
CID 135277922
dimethyl 2-amino-4-methylbenzene-1,3-dicarboxylate
CID 70548009
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
CID 142807797
methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate
CID 175533011
methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
CID 122686803
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-amino-1H-benzimidazole-5-carboxylate (CID 131010029) is methyl 4-amino-1H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-1H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-1H-benzimidazole-5-carboxylate is COC(=O)c1ccc2[nH]cnc2c1N.
What is the InChIKey of methyl 4-amino-1H-benzimidazole-5-carboxylate?
The InChIKey is RXBJCUJEBKNHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-9(13)5-2-3-6-8(7(5)10)12-4-11-6/h2-4H,10H2,1H3,(H,11,12).
What are the key properties of methyl 4-amino-1H-benzimidazole-5-carboxylate?
methyl 4-amino-1H-benzimidazole-5-carboxylate has a molecular weight of 191.19 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1H-benzimidazole-5-carboxylate is sourced from PubChem (CID 131010029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).