ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate

C13H13N3O2 — CID 59214280

IUPACethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)6-5-12-15-10-4-3-9(8-14)7-11(10)16-12/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyJXGGAULCKXKWBM-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.93
Rot. Bonds4

About ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate

ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate (PubChem CID 59214280) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
PubChem CID59214280
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Nameethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2ccc(C#N)cc2[nH]1
InChIInChI=1S/C13H13N3O2/c1-2-18-13(17)6-5-12-15-10-4-3-9(8-14)7-11(10)16-12/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyJXGGAULCKXKWBM-UHFFFAOYSA-N
XLogP1.93
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3H-benzimidazole-5-carbonitrile
CID 70184762
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
2-(6-cyano-1H-benzimidazol-2-yl)acetic acid
CID 22002129
N-[(6-cyano-1H-benzimidazol-2-yl)methyl]acetamide
CID 124703638
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
ethyl 3-(4-cyano-2-pyridinyl)propanoate
CID 67528036
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
ethyl 2-[(6-methyl-1H-benzimidazol-2-yl)amino]acetate
CID 82562533
1-(azepan-1-yl)-3-(6-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 6501370
2-formyl-3H-benzimidazole-5-carbonitrile
CID 72942417
2-(4-methylphenyl)-3H-benzimidazole-5-carbonitrile
CID 10489821

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate (CID 59214280) is ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate is CCOC(=O)CCc1nc2ccc(C#N)cc2[nH]1.
What is the InChIKey of ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate?
The InChIKey is JXGGAULCKXKWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-18-13(17)6-5-12-15-10-4-3-9(8-14)7-11(10)16-12/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate?
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate has a molecular weight of 243.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate is sourced from PubChem (CID 59214280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).