3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide

C8H13N3O — CID 45120933

IUPAC3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide
SMILESNC(=O)C1=NC2CCCCC2N1
InChIInChI=1S/C8H13N3O/c9-7(12)8-10-5-3-1-2-4-6(5)11-8/h5-6H,1-4H2,(H2,9,12)(H,10,11)
InChIKeyWXNHRMZGVGRFCN-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.22
Rot. Bonds1

About 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide

3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide (PubChem CID 45120933) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide
PubChem CID45120933
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide
SMILESNC(=O)C1=NC2CCCCC2N1
InChIInChI=1S/C8H13N3O/c9-7(12)8-10-5-3-1-2-4-6(5)11-8/h5-6H,1-4H2,(H2,9,12)(H,10,11)
InChIKeyWXNHRMZGVGRFCN-UHFFFAOYSA-N
XLogP-0.22
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide (CID 45120933) is 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide is NC(=O)C1=NC2CCCCC2N1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide?
The InChIKey is WXNHRMZGVGRFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-7(12)8-10-5-3-1-2-4-6(5)11-8/h5-6H,1-4H2,(H2,9,12)(H,10,11).
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide?
3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide has a molecular weight of 167.21 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 45120933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).