6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one

C14H22N2O — CID 175250996

IUPAC6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one
SMILESCCC(=O)CC.CCCC1=CC(=[N+]=[N-])CC=C1
InChIInChI=1S/C9H12N2.C5H10O/c1-2-4-8-5-3-6-9(7-8)11-10;1-3-5(6)4-2/h3,5,7H,2,4,6H2,1H3;3-4H2,1-2H3
InChIKeyODWWBHMZGZSCLI-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.72
Rot. Bonds4

About 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one

6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one (PubChem CID 175250996) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one.

Molecular Properties

Compound Name6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one
PubChem CID175250996
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one
SMILESCCC(=O)CC.CCCC1=CC(=[N+]=[N-])CC=C1
InChIInChI=1S/C9H12N2.C5H10O/c1-2-4-8-5-3-6-9(7-8)11-10;1-3-5(6)4-2/h3,5,7H,2,4,6H2,1H3;3-4H2,1-2H3
InChIKeyODWWBHMZGZSCLI-UHFFFAOYSA-N
XLogP3.72
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one?
The IUPAC name of 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one (CID 175250996) is 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one.
What is the SMILES notation for 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one?
The canonical SMILES for 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one is CCC(=O)CC.CCCC1=CC(=[N+]=[N-])CC=C1.
What is the InChIKey of 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one?
The InChIKey is ODWWBHMZGZSCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C5H10O/c1-2-4-8-5-3-6-9(7-8)11-10;1-3-5(6)4-2/h3,5,7H,2,4,6H2,1H3;3-4H2,1-2H3.
What are the key properties of 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one?
6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one has a molecular weight of 234.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazo-2-propylcyclohexa-1,3-diene;pentan-3-one is sourced from PubChem (CID 175250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).