2-amino-1-butylbenzimidazole-5-carboxylic acid

C12H15N3O2 — CID 91671806

IUPAC2-amino-1-butylbenzimidazole-5-carboxylic acid
SMILESCCCCn1c(N)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O2/c1-2-3-6-15-10-5-4-8(11(16)17)7-9(10)14-12(15)13/h4-5,7H,2-3,6H2,1H3,(H2,13,14)(H,16,17)
InChIKeyHOXMMXDVJJREIH-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.12
Rot. Bonds4

About 2-amino-1-butylbenzimidazole-5-carboxylic acid

2-amino-1-butylbenzimidazole-5-carboxylic acid (PubChem CID 91671806) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-amino-1-butylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-butylbenzimidazole-5-carboxylic acid
PubChem CID91671806
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-amino-1-butylbenzimidazole-5-carboxylic acid
SMILESCCCCn1c(N)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C12H15N3O2/c1-2-3-6-15-10-5-4-8(11(16)17)7-9(10)14-12(15)13/h4-5,7H,2-3,6H2,1H3,(H2,13,14)(H,16,17)
InChIKeyHOXMMXDVJJREIH-UHFFFAOYSA-N
XLogP2.12
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-butylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-amino-1-butylbenzimidazole-5-carboxylic acid (CID 91671806) is 2-amino-1-butylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-amino-1-butylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-amino-1-butylbenzimidazole-5-carboxylic acid is CCCCn1c(N)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-amino-1-butylbenzimidazole-5-carboxylic acid?
The InChIKey is HOXMMXDVJJREIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-3-6-15-10-5-4-8(11(16)17)7-9(10)14-12(15)13/h4-5,7H,2-3,6H2,1H3,(H2,13,14)(H,16,17).
What are the key properties of 2-amino-1-butylbenzimidazole-5-carboxylic acid?
2-amino-1-butylbenzimidazole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-butylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 91671806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).