hexyl 1-methylbenzimidazole-2-carboxylate

C15H20N2O2 — CID 135058343

IUPAChexyl 1-methylbenzimidazole-2-carboxylate
SMILESCCCCCCOC(=O)c1nc2ccccc2n1C
InChIInChI=1S/C15H20N2O2/c1-3-4-5-8-11-19-15(18)14-16-12-9-6-7-10-13(12)17(14)2/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyWUGNTEQGKSIMFO-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.31
Rot. Bonds6

About hexyl 1-methylbenzimidazole-2-carboxylate

hexyl 1-methylbenzimidazole-2-carboxylate (PubChem CID 135058343) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is hexyl 1-methylbenzimidazole-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-methylbenzimidazole-2-carboxylate
PubChem CID135058343
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namehexyl 1-methylbenzimidazole-2-carboxylate
SMILESCCCCCCOC(=O)c1nc2ccccc2n1C
InChIInChI=1S/C15H20N2O2/c1-3-4-5-8-11-19-15(18)14-16-12-9-6-7-10-13(12)17(14)2/h6-7,9-10H,3-5,8,11H2,1-2H3
InChIKeyWUGNTEQGKSIMFO-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione
CID 43114701
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl 1-methylindole-3-carboxylate
CID 135057842
hexyl benzotriazole-1-carboxylate
CID 67887474

Frequently Asked Questions

What is the IUPAC name of hexyl 1-methylbenzimidazole-2-carboxylate?
The IUPAC name of hexyl 1-methylbenzimidazole-2-carboxylate (CID 135058343) is hexyl 1-methylbenzimidazole-2-carboxylate.
What is the SMILES notation for hexyl 1-methylbenzimidazole-2-carboxylate?
The canonical SMILES for hexyl 1-methylbenzimidazole-2-carboxylate is CCCCCCOC(=O)c1nc2ccccc2n1C.
What is the InChIKey of hexyl 1-methylbenzimidazole-2-carboxylate?
The InChIKey is WUGNTEQGKSIMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-4-5-8-11-19-15(18)14-16-12-9-6-7-10-13(12)17(14)2/h6-7,9-10H,3-5,8,11H2,1-2H3.
What are the key properties of hexyl 1-methylbenzimidazole-2-carboxylate?
hexyl 1-methylbenzimidazole-2-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-methylbenzimidazole-2-carboxylate is sourced from PubChem (CID 135058343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).