methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate

C9H12N2O2 — CID 91144826

IUPACmethyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)C1=CC=CC2NCNC12
InChIInChI=1S/C9H12N2O2/c1-13-9(12)6-3-2-4-7-8(6)11-5-10-7/h2-4,7-8,10-11H,5H2,1H3
InChIKeySPHUDEONOHTXCX-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.46
Rot. Bonds1

About methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate

methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate (PubChem CID 91144826) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate
PubChem CID91144826
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)C1=CC=CC2NCNC12
InChIInChI=1S/C9H12N2O2/c1-13-9(12)6-3-2-4-7-8(6)11-5-10-7/h2-4,7-8,10-11H,5H2,1H3
InChIKeySPHUDEONOHTXCX-UHFFFAOYSA-N
XLogP-0.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate (CID 91144826) is methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate is COC(=O)C1=CC=CC2NCNC12.
What is the InChIKey of methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate?
The InChIKey is SPHUDEONOHTXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-13-9(12)6-3-2-4-7-8(6)11-5-10-7/h2-4,7-8,10-11H,5H2,1H3.
What are the key properties of methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate?
methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate has a molecular weight of 180.21 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3a,7a-tetrahydro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 91144826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).