1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione

C13H14N2O2 — CID 43114701

IUPAC1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1nc2ccccc2n1C
InChIInChI=1S/C13H14N2O2/c1-3-9(16)8-12(17)13-14-10-6-4-5-7-11(10)15(13)2/h4-7H,3,8H2,1-2H3
InChIKeyJDRHXNZCLKCIOH-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.13
Rot. Bonds4

About 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione

1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione (PubChem CID 43114701) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione
PubChem CID43114701
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione
SMILESCCC(=O)CC(=O)c1nc2ccccc2n1C
InChIInChI=1S/C13H14N2O2/c1-3-9(16)8-12(17)13-14-10-6-4-5-7-11(10)15(13)2/h4-7H,3,8H2,1-2H3
InChIKeyJDRHXNZCLKCIOH-UHFFFAOYSA-N
XLogP2.13
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
N-(4-hydroxyphenyl)-1-methylbenzimidazole-2-carboxamide
CID 110469047
N-(2-hydroxypropyl)-1-methylbenzimidazole-2-carboxamide
CID 110469008
N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 751102
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylbenzimidazol-2-yl)ethanone
CID 139905684
N,1-dimethyl-N-phenylbenzimidazole-2-carboxamide
CID 110469037
(1-methylbenzimidazol-2-yl)-piperidin-1-ylmethanone
CID 110469012
1-methyl-N-(1H-pyrrol-2-ylmethyl)benzimidazole-2-carboxamide
CID 110469019
N-[1-(1-methylbenzimidazol-2-yl)ethylideneamino]benzamide
CID 3968667
1-(1-ethylbenzimidazol-2-yl)ethanone
CID 5149999

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione?
The IUPAC name of 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione (CID 43114701) is 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione.
What is the SMILES notation for 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione?
The canonical SMILES for 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione is CCC(=O)CC(=O)c1nc2ccccc2n1C.
What is the InChIKey of 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione?
The InChIKey is JDRHXNZCLKCIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-3-9(16)8-12(17)13-14-10-6-4-5-7-11(10)15(13)2/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione?
1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione has a molecular weight of 230.27 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione is sourced from PubChem (CID 43114701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).