1-heptyl-1,3-diazetidin-2-one

C9H18N2O — CID 59733785

IUPAC1-heptyl-1,3-diazetidin-2-one
SMILESCCCCCCCN1CNC1=O
InChIInChI=1S/C9H18N2O/c1-2-3-4-5-6-7-11-8-10-9(11)12/h2-8H2,1H3,(H,10,12)
InChIKeySZRHQEWLDLECJZ-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.94
Rot. Bonds6

About 1-heptyl-1,3-diazetidin-2-one

1-heptyl-1,3-diazetidin-2-one (PubChem CID 59733785) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-heptyl-1,3-diazetidin-2-one.

Molecular Properties

Compound Name1-heptyl-1,3-diazetidin-2-one
PubChem CID59733785
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-heptyl-1,3-diazetidin-2-one
SMILESCCCCCCCN1CNC1=O
InChIInChI=1S/C9H18N2O/c1-2-3-4-5-6-7-11-8-10-9(11)12/h2-8H2,1H3,(H,10,12)
InChIKeySZRHQEWLDLECJZ-UHFFFAOYSA-N
XLogP1.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Carbamoylamino)heptylurea
CID 91212304
3-Hexyl-1,1-dimethylurea
CID 19915615
3-Decyl-1,1-dimethylurea
CID 115687229
1,1-Dimethyl-3-octylurea
CID 115765342
3-Heptyl-1,1-dimethylurea
CID 132781550
3-Dodecyl-1,1-dimethylurea
CID 154348901
1,1-Dimethyl-3-nonylurea
CID 169715672
1,1-Dimethyl-3-undecylurea
CID 169716454
Dihexylmethylurea
CID 129780419
4-Heptyl-1,3-dimethyl-1,3-diazetidin-2-one
CID 135080626
3-Heptan-2-yl-1,1-dimethylurea
CID 115578838
1,1-Diethyl-3-heptylurea
CID 17257256

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1,3-diazetidin-2-one?
The IUPAC name of 1-heptyl-1,3-diazetidin-2-one (CID 59733785) is 1-heptyl-1,3-diazetidin-2-one.
What is the SMILES notation for 1-heptyl-1,3-diazetidin-2-one?
The canonical SMILES for 1-heptyl-1,3-diazetidin-2-one is CCCCCCCN1CNC1=O.
What is the InChIKey of 1-heptyl-1,3-diazetidin-2-one?
The InChIKey is SZRHQEWLDLECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-3-4-5-6-7-11-8-10-9(11)12/h2-8H2,1H3,(H,10,12).
What are the key properties of 1-heptyl-1,3-diazetidin-2-one?
1-heptyl-1,3-diazetidin-2-one has a molecular weight of 170.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1,3-diazetidin-2-one is sourced from PubChem (CID 59733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).