5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one

C12H18N2O — CID 174721318

IUPAC5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one
SMILESCC1C=CC=CC1=[N+]=[N-].CCC(=O)CC
InChIInChI=1S/C7H8N2.C5H10O/c1-6-4-2-3-5-7(6)9-8;1-3-5(6)4-2/h2-6H,1H3;3-4H2,1-2H3
InChIKeyXNNWARUDUOLHAP-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.79
Rot. Bonds2

About 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one

5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one (PubChem CID 174721318) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one.

Molecular Properties

Compound Name5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one
PubChem CID174721318
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one
SMILESCC1C=CC=CC1=[N+]=[N-].CCC(=O)CC
InChIInChI=1S/C7H8N2.C5H10O/c1-6-4-2-3-5-7(6)9-8;1-3-5(6)4-2/h2-6H,1H3;3-4H2,1-2H3
InChIKeyXNNWARUDUOLHAP-UHFFFAOYSA-N
XLogP2.79
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.79
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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Related Compounds

6-diazo-N,N-diethylcyclohexa-2,4-dien-1-amine;fluoroboronic acid
CID 87926224
benzene;pentan-3-one
CID 67378865
N-(6-diazocyclohexa-2,4-dien-1-yl)nitramide
CID 154244873
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
1-cyclopropyl-2-methyl-2H-pyridine;pentan-3-one
CID 174707018
6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;formaldehyde
CID 87225473
(7-methylcyclohepta-1,3,5-trien-1-yl) 2-methylidenebutanoate
CID 139334121
2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid
CID 91197668
ethane-1,2-diol;pentan-3-one
CID 87374843
zinc;6-diazo-N-phenylcyclohexa-2,4-dien-1-amine;dichloride
CID 159688533
3-cyclopenta-2,4-dien-1-ylidenepentanoic acid
CID 102282819

Frequently Asked Questions

What is the IUPAC name of 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one?
The IUPAC name of 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one (CID 174721318) is 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one.
What is the SMILES notation for 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one?
The canonical SMILES for 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one is CC1C=CC=CC1=[N+]=[N-].CCC(=O)CC.
What is the InChIKey of 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one?
The InChIKey is XNNWARUDUOLHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2.C5H10O/c1-6-4-2-3-5-7(6)9-8;1-3-5(6)4-2/h2-6H,1H3;3-4H2,1-2H3.
What are the key properties of 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one?
5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one has a molecular weight of 206.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one is sourced from PubChem (CID 174721318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).