3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid

C13H15N3O4 — CID 106277630

IUPAC3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)(Cn1c(=O)[nH]c2cccc(C(=O)O)c21)C(N)=O
InChIInChI=1S/C13H15N3O4/c1-13(2,11(14)19)6-16-9-7(10(17)18)4-3-5-8(9)15-12(16)20/h3-5H,6H2,1-2H3,(H2,14,19)(H,15,20)(H,17,18)
InChIKeyQUCGXFRLYZLBNK-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.54
Rot. Bonds4

About 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid

3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid (PubChem CID 106277630) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
PubChem CID106277630
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid
SMILESCC(C)(Cn1c(=O)[nH]c2cccc(C(=O)O)c21)C(N)=O
InChIInChI=1S/C13H15N3O4/c1-13(2,11(14)19)6-16-9-7(10(17)18)4-3-5-8(9)15-12(16)20/h3-5H,6H2,1-2H3,(H2,14,19)(H,15,20)(H,17,18)
InChIKeyQUCGXFRLYZLBNK-UHFFFAOYSA-N
XLogP0.54
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid (CID 106277630) is 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid is CC(C)(Cn1c(=O)[nH]c2cccc(C(=O)O)c21)C(N)=O.
What is the InChIKey of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
The InChIKey is QUCGXFRLYZLBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(2,11(14)19)6-16-9-7(10(17)18)4-3-5-8(9)15-12(16)20/h3-5H,6H2,1-2H3,(H2,14,19)(H,15,20)(H,17,18).
What are the key properties of 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid?
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-oxo-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106277630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).