7-diazo-3-methyloctane-2,6-dione

C9H14N2O2 — CID 158775362

IUPAC7-diazo-3-methyloctane-2,6-dione
SMILESCC(=O)C(C)CCC(=O)C(C)=[N+]=[N-]
InChIInChI=1S/C9H14N2O2/c1-6(8(3)12)4-5-9(13)7(2)11-10/h6H,4-5H2,1-3H3
InChIKeyIQKFYPIIMNFPAY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.25
Rot. Bonds5

About 7-diazo-3-methyloctane-2,6-dione

7-diazo-3-methyloctane-2,6-dione (PubChem CID 158775362) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 7-diazo-3-methyloctane-2,6-dione.

Molecular Properties

Compound Name7-diazo-3-methyloctane-2,6-dione
PubChem CID158775362
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name7-diazo-3-methyloctane-2,6-dione
SMILESCC(=O)C(C)CCC(=O)C(C)=[N+]=[N-]
InChIInChI=1S/C9H14N2O2/c1-6(8(3)12)4-5-9(13)7(2)11-10/h6H,4-5H2,1-3H3
InChIKeyIQKFYPIIMNFPAY-UHFFFAOYSA-N
XLogP1.25
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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

3-methyloctane-2,7-dione
CID 13063377
1-amino-1-diazo-5-methylhexan-2-one
CID 139783844
6-cyclopropylidene-3-methylheptan-2-one
CID 171788833
2-diazo-5-methylhept-6-en-3-one
CID 72564197
3,11-dimethyltridecane-2,5,12-trione
CID 162032629
6-methyl-7-oxooctanoic acid
CID 71756573
6-amino-3-methylheptan-2-one
CID 171808053
(3R)-3-methyloctan-2-one
CID 158725350
(3S)-9-methyl-3-(methylamino)decane-2,6,7-trione
CID 135199892
4-methyl-5-oxohexanenitrile
CID 11564477
3-methyltridecan-2-one
CID 58341645
3-methyloctadecan-2-one
CID 89177698

Frequently Asked Questions

What is the IUPAC name of 7-diazo-3-methyloctane-2,6-dione?
The IUPAC name of 7-diazo-3-methyloctane-2,6-dione (CID 158775362) is 7-diazo-3-methyloctane-2,6-dione.
What is the SMILES notation for 7-diazo-3-methyloctane-2,6-dione?
The canonical SMILES for 7-diazo-3-methyloctane-2,6-dione is CC(=O)C(C)CCC(=O)C(C)=[N+]=[N-].
What is the InChIKey of 7-diazo-3-methyloctane-2,6-dione?
The InChIKey is IQKFYPIIMNFPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(8(3)12)4-5-9(13)7(2)11-10/h6H,4-5H2,1-3H3.
What are the key properties of 7-diazo-3-methyloctane-2,6-dione?
7-diazo-3-methyloctane-2,6-dione has a molecular weight of 182.22 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diazo-3-methyloctane-2,6-dione is sourced from PubChem (CID 158775362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).