2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide

C13H15N5O2 — CID 103229872

IUPAC2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide
SMILESCOCC(C(=O)NN)n1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H15N5O2/c1-20-8-11(13(19)17-15)18-10-5-3-2-4-9(10)16-12(18)6-7-14/h2-5,11H,6,8,15H2,1H3,(H,17,19)
InChIKeyKDVWURALWAFSAS-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.28
Rot. Bonds5

About 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide

2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide (PubChem CID 103229872) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide.

Molecular Properties

Compound Name2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide
PubChem CID103229872
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide
SMILESCOCC(C(=O)NN)n1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H15N5O2/c1-20-8-11(13(19)17-15)18-10-5-3-2-4-9(10)16-12(18)6-7-14/h2-5,11H,6,8,15H2,1H3,(H,17,19)
InChIKeyKDVWURALWAFSAS-UHFFFAOYSA-N
XLogP0.28
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
2-(benzotriazol-1-yl)-3-methoxypropanehydrazide
CID 103229848
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
3-(2-ethylbenzimidazol-1-yl)-2-methylbutanehydrazide
CID 79405139
2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile
CID 63637927
2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile
CID 123409939
2-[1-(2-chloroacetyl)benzimidazol-2-yl]acetonitrile
CID 603560
2-[2-[(2-chlorophenyl)methyl]benzimidazol-1-yl]-N-(2-methoxyethyl)butanamide
CID 42810626
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
ethyl 2-(2-ethylbenzimidazol-1-yl)pentanoate
CID 83038109
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide?
The IUPAC name of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide (CID 103229872) is 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide.
What is the SMILES notation for 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide?
The canonical SMILES for 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide is COCC(C(=O)NN)n1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide?
The InChIKey is KDVWURALWAFSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-20-8-11(13(19)17-15)18-10-5-3-2-4-9(10)16-12(18)6-7-14/h2-5,11H,6,8,15H2,1H3,(H,17,19).
What are the key properties of 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide?
2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide has a molecular weight of 273.30 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide is sourced from PubChem (CID 103229872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).