3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

C14H18N2O4 — CID 82790563

IUPAC3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1C(CO)CO
InChIInChI=1S/C14H18N2O4/c1-8(2)13-15-11-4-3-9(14(19)20)5-12(11)16(13)10(6-17)7-18/h3-5,8,10,17-18H,6-7H2,1-2H3,(H,19,20)
InChIKeySKEWTVYVLFBPLY-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.38
Rot. Bonds5

About 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid

3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (PubChem CID 82790563) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
PubChem CID82790563
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(C(=O)O)cc2n1C(CO)CO
InChIInChI=1S/C14H18N2O4/c1-8(2)13-15-11-4-3-9(14(19)20)5-12(11)16(13)10(6-17)7-18/h3-5,8,10,17-18H,6-7H2,1-2H3,(H,19,20)
InChIKeySKEWTVYVLFBPLY-UHFFFAOYSA-N
XLogP1.38
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790987
3-(3-methylpentan-3-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106330527
3-(1-methoxy-1-oxopropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82773480
3-(cyclopropylmethyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82791209
3-(1-hydroxypropan-2-yl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82790939
3-cyclopentyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 80502987
3-[3-(dimethylamino)propyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82769309
3-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82769807
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
3-(oxan-4-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82770602
1-(1,3-dihydroxypropan-2-yl)-2-propylbenzimidazole-5-carboxylic acid
CID 65313317
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid (CID 82790563) is 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is CC(C)c1nc2ccc(C(=O)O)cc2n1C(CO)CO.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
The InChIKey is SKEWTVYVLFBPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(2)13-15-11-4-3-9(14(19)20)5-12(11)16(13)10(6-17)7-18/h3-5,8,10,17-18H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid?
3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).