4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one

C13H22N4O — CID 168655381

IUPAC4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one
SMILESCC1CCCC(N2CC(CN=[N+]=[N-])CC2=O)C1C
InChIInChI=1S/C13H22N4O/c1-9-4-3-5-12(10(9)2)17-8-11(6-13(17)18)7-15-16-14/h9-12H,3-8H2,1-2H3
InChIKeyBRYRDIVHVNANTC-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.97
Rot. Bonds3

About 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one

4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one (PubChem CID 168655381) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one
PubChem CID168655381
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one
SMILESCC1CCCC(N2CC(CN=[N+]=[N-])CC2=O)C1C
InChIInChI=1S/C13H22N4O/c1-9-4-3-5-12(10(9)2)17-8-11(6-13(17)18)7-15-16-14/h9-12H,3-8H2,1-2H3
InChIKeyBRYRDIVHVNANTC-UHFFFAOYSA-N
XLogP2.97
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one (CID 168655381) is 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one is CC1CCCC(N2CC(CN=[N+]=[N-])CC2=O)C1C.
What is the InChIKey of 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one?
The InChIKey is BRYRDIVHVNANTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-9-4-3-5-12(10(9)2)17-8-11(6-13(17)18)7-15-16-14/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one?
4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one has a molecular weight of 250.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(2,3-dimethylcyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 168655381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).