methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate

C13H9N3O2 — CID 70229624

IUPACmethyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c3cccn3c2cc1C#N
InChIInChI=1S/C13H9N3O2/c1-18-13(17)9-6-10-11(5-8(9)7-14)16-4-2-3-12(16)15-10/h2-6,15H,1H3
InChIKeyFFKVXIGSSWGUHY-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.08
Rot. Bonds1

About methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate

methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate (PubChem CID 70229624) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate
PubChem CID70229624
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Namemethyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c3cccn3c2cc1C#N
InChIInChI=1S/C13H9N3O2/c1-18-13(17)9-6-10-11(5-8(9)7-14)16-4-2-3-12(16)15-10/h2-6,15H,1H3
InChIKeyFFKVXIGSSWGUHY-UHFFFAOYSA-N
XLogP2.08
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 3-cyano-5-hydroxy-2-sulfanylbenzoate
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methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
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methyl 3-cyano-4-fluoronaphthalene-1-carboxylate
CID 11806440
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Frequently Asked Questions

What is the IUPAC name of methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate?
The IUPAC name of methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate (CID 70229624) is methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate.
What is the SMILES notation for methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate?
The canonical SMILES for methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate is COC(=O)c1cc2[nH]c3cccn3c2cc1C#N.
What is the InChIKey of methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate?
The InChIKey is FFKVXIGSSWGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c1-18-13(17)9-6-10-11(5-8(9)7-14)16-4-2-3-12(16)15-10/h2-6,15H,1H3.
What are the key properties of methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate?
methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate has a molecular weight of 239.23 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyano-4H-pyrrolo[1,2-a]benzimidazole-6-carboxylate is sourced from PubChem (CID 70229624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).