methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate

C12H12N4O2 — CID 104714869

IUPACmethyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C12H12N4O2/c1-18-11(17)4-5-16-10-6-8(7-13)2-3-9(10)15-12(16)14/h2-3,6H,4-5H2,1H3,(H2,14,15)
InChIKeyBVLMMTHMEXFRES-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.05
Rot. Bonds3

About methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate

methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate (PubChem CID 104714869) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate
PubChem CID104714869
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Namemethyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C12H12N4O2/c1-18-11(17)4-5-16-10-6-8(7-13)2-3-9(10)15-12(16)14/h2-3,6H,4-5H2,1H3,(H2,14,15)
InChIKeyBVLMMTHMEXFRES-UHFFFAOYSA-N
XLogP1.05
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 104714701
2-amino-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715156
2-amino-3-[2-(2-methylphenyl)ethyl]benzimidazole-5-carbonitrile
CID 104715124
ethyl 3-(2-amino-6-fluorobenzimidazol-1-yl)propanoate
CID 62376679
2-amino-3-(2-ethoxypropyl)benzimidazole-5-carbonitrile
CID 113477805
2-amino-3-(3-cyclopentylpropyl)benzimidazole-5-carbonitrile
CID 106008067
2-(2-amino-6-cyanobenzimidazol-1-yl)-2-methylpropanamide
CID 104714977
2-amino-3-(1,3-thiazol-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104714921
2-amino-3-(2-pyridin-3-ylethyl)benzimidazole-5-carbonitrile
CID 104714857
2-amino-3-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106035643
2-amino-3-[(3,4-difluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104714940
methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate
CID 61294077

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate?
The IUPAC name of methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate (CID 104714869) is methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate is COC(=O)CCn1c(N)nc2ccc(C#N)cc21.
What is the InChIKey of methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate?
The InChIKey is BVLMMTHMEXFRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-18-11(17)4-5-16-10-6-8(7-13)2-3-9(10)15-12(16)14/h2-3,6H,4-5H2,1H3,(H2,14,15).
What are the key properties of methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate?
methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate has a molecular weight of 244.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 104714869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).