6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid

C14H16N2O3 — CID 58580438

IUPAC6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
SMILESCn1c(CC(=O)CCCC(=O)O)nc2ccccc21
InChIInChI=1S/C14H16N2O3/c1-16-12-7-3-2-6-11(12)15-13(16)9-10(17)5-4-8-14(18)19/h2-3,6-7H,4-5,8-9H2,1H3,(H,18,19)
InChIKeyCMFMTKRFSZWZQJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.94
Rot. Bonds6

About 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid

6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid (PubChem CID 58580438) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid.

Molecular Properties

Compound Name6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
PubChem CID58580438
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid
SMILESCn1c(CC(=O)CCCC(=O)O)nc2ccccc21
InChIInChI=1S/C14H16N2O3/c1-16-12-7-3-2-6-11(12)15-13(16)9-10(17)5-4-8-14(18)19/h2-3,6-7H,4-5,8-9H2,1H3,(H,18,19)
InChIKeyCMFMTKRFSZWZQJ-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

potassium 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoate
CID 58580442
4-(1-methylbenzimidazol-2-yl)butanoic acid;hydrochloride
CID 71828515
1-(1-methylbenzimidazol-2-yl)-3-(2-methylphenyl)propan-2-one
CID 79755659
1-(1-methylbenzimidazol-2-yl)-3-propan-2-ylsulfanylpropan-2-one
CID 79754011
1-ethoxy-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 79754349
1-(1-methylbenzimidazol-2-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588576
2-[bis[(1-methylbenzimidazol-2-yl)methyl]amino]acetic acid
CID 101152444
1-(1-methylbenzimidazol-2-yl)-3-pyridin-2-ylpropan-2-one
CID 79753774
1-(4-bromophenyl)-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 79755509
4,5,5-trimethyl-1-(1-methylbenzimidazol-2-yl)hexan-2-one
CID 115782482
1-cycloheptyl-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 115782360
(NZ)-N-[2-(1-methylbenzimidazol-2-yl)-1-phenylethylidene]hydroxylamine
CID 41015253

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid?
The IUPAC name of 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid (CID 58580438) is 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid.
What is the SMILES notation for 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid?
The canonical SMILES for 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid is Cn1c(CC(=O)CCCC(=O)O)nc2ccccc21.
What is the InChIKey of 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid?
The InChIKey is CMFMTKRFSZWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-12-7-3-2-6-11(12)15-13(16)9-10(17)5-4-8-14(18)19/h2-3,6-7H,4-5,8-9H2,1H3,(H,18,19).
What are the key properties of 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid?
6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylbenzimidazol-2-yl)-5-oxohexanoic acid is sourced from PubChem (CID 58580438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).