ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

C12H13N3O4 — CID 14471158

IUPACethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C12H13N3O4/c1-3-19-10(16)7-4-5-8-9(6-7)14-11(13-8)15-12(17)18-2/h4-6H,3H2,1-2H3,(H2,13,14,15,17)
InChIKeyFNOFBQHRXUXLOV-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.92
Rot. Bonds3

About ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate

ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (PubChem CID 14471158) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
PubChem CID14471158
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nameethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C12H13N3O4/c1-3-19-10(16)7-4-5-8-9(6-7)14-11(13-8)15-12(17)18-2/h4-6H,3H2,1-2H3,(H2,13,14,15,17)
InChIKeyFNOFBQHRXUXLOV-UHFFFAOYSA-N
XLogP1.92
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate (CID 14471158) is ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.
What is the InChIKey of ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
The InChIKey is FNOFBQHRXUXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-3-19-10(16)7-4-5-8-9(6-7)14-11(13-8)15-12(17)18-2/h4-6H,3H2,1-2H3,(H2,13,14,15,17).
What are the key properties of ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate?
ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 14471158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).