2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride

C8H12ClN3O — CID 70369714

IUPAC2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.NC(=O)C1=CC2NCNC2C=C1
InChIInChI=1S/C8H11N3O.ClH/c9-8(12)5-1-2-6-7(3-5)11-4-10-6;/h1-3,6-7,10-11H,4H2,(H2,9,12);1H
InChIKeySZJBWONHUPDWCD-UHFFFAOYSA-N
MW201.66 g/mol
LogP-0.72
Rot. Bonds1

About 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride

2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride (PubChem CID 70369714) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride
PubChem CID70369714
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride
SMILESCl.NC(=O)C1=CC2NCNC2C=C1
InChIInChI=1S/C8H11N3O.ClH/c9-8(12)5-1-2-6-7(3-5)11-4-10-6;/h1-3,6-7,10-11H,4H2,(H2,9,12);1H
InChIKeySZJBWONHUPDWCD-UHFFFAOYSA-N
XLogP-0.72
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride?
The IUPAC name of 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride (CID 70369714) is 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride is Cl.NC(=O)C1=CC2NCNC2C=C1.
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride?
The InChIKey is SZJBWONHUPDWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O.ClH/c9-8(12)5-1-2-6-7(3-5)11-4-10-6;/h1-3,6-7,10-11H,4H2,(H2,9,12);1H.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride?
2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 201.66 g/mol, XLogP of -0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 70369714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).