methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate

C12H14N2O2 — CID 135165634

IUPACmethyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2c(C(C)C)cccc2[nH]1
InChIInChI=1S/C12H14N2O2/c1-7(2)8-5-4-6-9-10(8)14-11(13-9)12(15)16-3/h4-7H,1-3H3,(H,13,14)
InChIKeyGOTCEJQBEGSDCF-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.47
Rot. Bonds2

About methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate

methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate (PubChem CID 135165634) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate
PubChem CID135165634
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate
SMILESCOC(=O)c1nc2c(C(C)C)cccc2[nH]1
InChIInChI=1S/C12H14N2O2/c1-7(2)8-5-4-6-9-10(8)14-11(13-9)12(15)16-3/h4-7H,1-3H3,(H,13,14)
InChIKeyGOTCEJQBEGSDCF-UHFFFAOYSA-N
XLogP2.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate?
The IUPAC name of methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate (CID 135165634) is methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate?
The canonical SMILES for methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate is COC(=O)c1nc2c(C(C)C)cccc2[nH]1.
What is the InChIKey of methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate?
The InChIKey is GOTCEJQBEGSDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7(2)8-5-4-6-9-10(8)14-11(13-9)12(15)16-3/h4-7H,1-3H3,(H,13,14).
What are the key properties of methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate?
methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-propan-2-yl-1H-benzimidazole-2-carboxylate is sourced from PubChem (CID 135165634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).