2-diazo-5-methyl-3-oxohexanoyl chloride

C7H9ClN2O2 — CID 142668242

IUPAC2-diazo-5-methyl-3-oxohexanoyl chloride
SMILESCC(C)CC(=O)C(=[N+]=[N-])C(=O)Cl
InChIInChI=1S/C7H9ClN2O2/c1-4(2)3-5(11)6(10-9)7(8)12/h4H,3H2,1-2H3
InChIKeyWXPVOBPQFSNTLS-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.04
Rot. Bonds4

About 2-diazo-5-methyl-3-oxohexanoyl chloride

2-diazo-5-methyl-3-oxohexanoyl chloride (PubChem CID 142668242) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-diazo-5-methyl-3-oxohexanoyl chloride.

Molecular Properties

Compound Name2-diazo-5-methyl-3-oxohexanoyl chloride
PubChem CID142668242
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name2-diazo-5-methyl-3-oxohexanoyl chloride
SMILESCC(C)CC(=O)C(=[N+]=[N-])C(=O)Cl
InChIInChI=1S/C7H9ClN2O2/c1-4(2)3-5(11)6(10-9)7(8)12/h4H,3H2,1-2H3
InChIKeyWXPVOBPQFSNTLS-UHFFFAOYSA-N
XLogP1.04
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.04
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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-diazo-5-methyl-3-oxohexanoate
CID 76539121
2,8-dimethylnonane-4,5,6-trione
CID 141143930
2-diazo-3-(diethylamino)-3-oxopropanoyl chloride
CID 137281218
calcium 4-methyl-2-oxopentanoate
CID 3016698
1-amino-1-diazo-5-methylhexan-2-one
CID 139783844
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
sodium;hydride;4-methyl-2-oxopentanoic acid
CID 173063393
dipropan-2-yl 2-diazopropanedioate
CID 102531779
calcium bis(3-methylbutanoate)
CID 6453767
tetrakis(3-methylbutanoate);zirconium(4+)
CID 158092417
4,4,6-trimethyl-2-oxoheptanoyl chloride
CID 88803319
3-methylbutanoic acid
CID 20849036

Frequently Asked Questions

What is the IUPAC name of 2-diazo-5-methyl-3-oxohexanoyl chloride?
The IUPAC name of 2-diazo-5-methyl-3-oxohexanoyl chloride (CID 142668242) is 2-diazo-5-methyl-3-oxohexanoyl chloride.
What is the SMILES notation for 2-diazo-5-methyl-3-oxohexanoyl chloride?
The canonical SMILES for 2-diazo-5-methyl-3-oxohexanoyl chloride is CC(C)CC(=O)C(=[N+]=[N-])C(=O)Cl.
What is the InChIKey of 2-diazo-5-methyl-3-oxohexanoyl chloride?
The InChIKey is WXPVOBPQFSNTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-4(2)3-5(11)6(10-9)7(8)12/h4H,3H2,1-2H3.
What are the key properties of 2-diazo-5-methyl-3-oxohexanoyl chloride?
2-diazo-5-methyl-3-oxohexanoyl chloride has a molecular weight of 188.61 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5-methyl-3-oxohexanoyl chloride is sourced from PubChem (CID 142668242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).