3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid

C14H18N2O3 — CID 82784325

IUPAC3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCCC(C(C)C)n1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18N2O3/c1-4-11(8(2)3)16-12-7-9(13(17)18)5-6-10(12)15-14(16)19/h5-8,11H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYYBSPQFAHAMBFR-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.63
Rot. Bonds4

About 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid

3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid (PubChem CID 82784325) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
PubChem CID82784325
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
SMILESCCC(C(C)C)n1c(=O)[nH]c2ccc(C(=O)O)cc21
InChIInChI=1S/C14H18N2O3/c1-4-11(8(2)3)16-12-7-9(13(17)18)5-6-10(12)15-14(16)19/h5-8,11H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyYYBSPQFAHAMBFR-UHFFFAOYSA-N
XLogP2.63
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82781664
2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
2-oxo-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-5-carboxylic acid
CID 82769505
1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 106345749
4-hexan-2-yl-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82770622
3-(2-ethylphenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82770328
1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727
4-(2-methylbutyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784533
3-(dimethylamino)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 83015711
4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784459
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-5-carboxylic acid
CID 43524092
4-(2-methylpropyl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784386

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid (CID 82784325) is 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid is CCC(C(C)C)n1c(=O)[nH]c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
The InChIKey is YYBSPQFAHAMBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-11(8(2)3)16-12-7-9(13(17)18)5-6-10(12)15-14(16)19/h5-8,11H,4H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid?
3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82784325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).