methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate

C15H12N2O4 — CID 136663209

IUPACmethyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C15H12N2O4/c1-21-15(20)9-2-4-10-11(6-9)17-14(16-10)8-3-5-12(18)13(19)7-8/h2-7,18-19H,1H3,(H,16,17)
InChIKeyCBEBEGQTWLXGRQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate

methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 136663209) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID136663209
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C15H12N2O4/c1-21-15(20)9-2-4-10-11(6-9)17-14(16-10)8-3-5-12(18)13(19)7-8/h2-7,18-19H,1H3,(H,16,17)
InChIKeyCBEBEGQTWLXGRQ-UHFFFAOYSA-N
XLogP2.43
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
methyl 2-(2-hydroxynaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 136663206
methyl 2-(3-phenoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902843
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
methyl 2-(3-ethoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902839
methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride
CID 23085771
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate (CID 136663209) is methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(O)c(O)c3)[nH]c2c1.
What is the InChIKey of methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is CBEBEGQTWLXGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-21-15(20)9-2-4-10-11(6-9)17-14(16-10)8-3-5-12(18)13(19)7-8/h2-7,18-19H,1H3,(H,16,17).
What are the key properties of methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 136663209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).