methyl 2-formyl-1H-benzimidazole-4-carboxylate

C10H8N2O3 — CID 18354851

IUPACmethyl 2-formyl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C=O)nc12
InChIInChI=1S/C10H8N2O3/c1-15-10(14)6-3-2-4-7-9(6)12-8(5-13)11-7/h2-5H,1H3,(H,11,12)
InChIKeyGGFADINAADMKTH-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.16
Rot. Bonds2

About methyl 2-formyl-1H-benzimidazole-4-carboxylate

methyl 2-formyl-1H-benzimidazole-4-carboxylate (PubChem CID 18354851) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is methyl 2-formyl-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-formyl-1H-benzimidazole-4-carboxylate
PubChem CID18354851
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Namemethyl 2-formyl-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C=O)nc12
InChIInChI=1S/C10H8N2O3/c1-15-10(14)6-3-2-4-7-9(6)12-8(5-13)11-7/h2-5H,1H3,(H,11,12)
InChIKeyGGFADINAADMKTH-UHFFFAOYSA-N
XLogP1.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-1H-benzimidazole-4-carboxamide
CID 131216974
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254687
methyl 2-[(E)-2-(4-methoxy-3-methylphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254648
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-[(E)-2-(4-propoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 160582204
methyl 2-[(E)-2-(4-butoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254626

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-formyl-1H-benzimidazole-4-carboxylate (CID 18354851) is methyl 2-formyl-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-formyl-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-formyl-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C=O)nc12.
What is the InChIKey of methyl 2-formyl-1H-benzimidazole-4-carboxylate?
The InChIKey is GGFADINAADMKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-15-10(14)6-3-2-4-7-9(6)12-8(5-13)11-7/h2-5H,1H3,(H,11,12).
What are the key properties of methyl 2-formyl-1H-benzimidazole-4-carboxylate?
methyl 2-formyl-1H-benzimidazole-4-carboxylate has a molecular weight of 204.19 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 18354851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).