ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate

C15H13N3O2 — CID 4915228

IUPACethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)11-3-4-12-13(9-11)18-14(17-12)10-5-7-16-8-6-10/h3-9H,2H2,1H3,(H,17,18)
InChIKeyQNQJZNBSQQSQNP-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.80
Rot. Bonds3

About ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate

ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate (PubChem CID 4915228) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
PubChem CID4915228
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)11-3-4-12-13(9-11)18-14(17-12)10-5-7-16-8-6-10/h3-9H,2H2,1H3,(H,17,18)
InChIKeyQNQJZNBSQQSQNP-UHFFFAOYSA-N
XLogP2.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate (CID 4915228) is ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1.
What is the InChIKey of ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
The InChIKey is QNQJZNBSQQSQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-20-15(19)11-3-4-12-13(9-11)18-14(17-12)10-5-7-16-8-6-10/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate?
ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 267.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 4915228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).