6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid

C11H13N3O2 — CID 84724481

IUPAC6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)n1cnc2cc(C(=O)O)c(N)cc21
InChIInChI=1S/C11H13N3O2/c1-6(2)14-5-13-9-3-7(11(15)16)8(12)4-10(9)14/h3-6H,12H2,1-2H3,(H,15,16)
InChIKeyWCNFVKQXMXQJOV-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.90
Rot. Bonds2

About 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid

6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 84724481) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID84724481
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)n1cnc2cc(C(=O)O)c(N)cc21
InChIInChI=1S/C11H13N3O2/c1-6(2)14-5-13-9-3-7(11(15)16)8(12)4-10(9)14/h3-6H,12H2,1-2H3,(H,15,16)
InChIKeyWCNFVKQXMXQJOV-UHFFFAOYSA-N
XLogP1.90
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid (CID 84724481) is 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)n1cnc2cc(C(=O)O)c(N)cc21.
What is the InChIKey of 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is WCNFVKQXMXQJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-6(2)14-5-13-9-3-7(11(15)16)8(12)4-10(9)14/h3-6H,12H2,1-2H3,(H,15,16).
What are the key properties of 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid?
6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 84724481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).