4-heptyl-3-methyl-1H-imidazol-2-one

C11H20N2O — CID 70428857

IUPAC4-heptyl-3-methyl-1H-imidazol-2-one
SMILESCCCCCCCc1c[nH]c(=O)n1C
InChIInChI=1S/C11H20N2O/c1-3-4-5-6-7-8-10-9-12-11(14)13(10)2/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyXKVZNYDMBZKCOZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.23
Rot. Bonds6

About 4-heptyl-3-methyl-1H-imidazol-2-one

4-heptyl-3-methyl-1H-imidazol-2-one (PubChem CID 70428857) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-heptyl-3-methyl-1H-imidazol-2-one.

Molecular Properties

Compound Name4-heptyl-3-methyl-1H-imidazol-2-one
PubChem CID70428857
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name4-heptyl-3-methyl-1H-imidazol-2-one
SMILESCCCCCCCc1c[nH]c(=O)n1C
InChIInChI=1S/C11H20N2O/c1-3-4-5-6-7-8-10-9-12-11(14)13(10)2/h9H,3-8H2,1-2H3,(H,12,14)
InChIKeyXKVZNYDMBZKCOZ-UHFFFAOYSA-N
XLogP2.23
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-butyl-3-propan-2-yl-1H-imidazol-2-one
CID 18384891
4-Hexyl-4-imidazolin-2-one
CID 14572724
4-Pentyl-1,3-dihydroimidazol-2-one
CID 14572723
1,4-Dibutylimidazol-2-one
CID 15405728
3,5-dipropyl-1H-imidazol-2-one
CID 18384147
5-butyl-3-(3-methylbutyl)-1H-imidazol-2-one
CID 18384161
5-butyl-3-(2-methylpropyl)-1H-imidazol-2-one
CID 18384252
5-butyl-3-cyclopentyl-1H-imidazol-2-one
CID 18384336
5-butyl-3-methyl-1H-imidazol-2-one
CID 18384537
3-butyl-5-pentyl-1H-imidazol-2-one
CID 18384587
5-butyl-3-tert-butyl-1H-imidazol-2-one
CID 18384686
5-butyl-3-(2,2-dimethylpropyl)-1H-imidazol-2-one
CID 18384747

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-3-methyl-1H-imidazol-2-one?
The IUPAC name of 4-heptyl-3-methyl-1H-imidazol-2-one (CID 70428857) is 4-heptyl-3-methyl-1H-imidazol-2-one.
What is the SMILES notation for 4-heptyl-3-methyl-1H-imidazol-2-one?
The canonical SMILES for 4-heptyl-3-methyl-1H-imidazol-2-one is CCCCCCCc1c[nH]c(=O)n1C.
What is the InChIKey of 4-heptyl-3-methyl-1H-imidazol-2-one?
The InChIKey is XKVZNYDMBZKCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-4-5-6-7-8-10-9-12-11(14)13(10)2/h9H,3-8H2,1-2H3,(H,12,14).
What are the key properties of 4-heptyl-3-methyl-1H-imidazol-2-one?
4-heptyl-3-methyl-1H-imidazol-2-one has a molecular weight of 196.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-3-methyl-1H-imidazol-2-one is sourced from PubChem (CID 70428857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).