2-diazo-6-methyl-5-phenylheptan-3-one

C14H18N2O — CID 85167387

IUPAC2-diazo-6-methyl-5-phenylheptan-3-one
SMILESCC(=[N+]=[N-])C(=O)CC(c1ccccc1)C(C)C
InChIInChI=1S/C14H18N2O/c1-10(2)13(9-14(17)11(3)16-15)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeyILDBPGAMLRETIO-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.08
Rot. Bonds5

About 2-diazo-6-methyl-5-phenylheptan-3-one

2-diazo-6-methyl-5-phenylheptan-3-one (PubChem CID 85167387) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-diazo-6-methyl-5-phenylheptan-3-one.

Molecular Properties

Compound Name2-diazo-6-methyl-5-phenylheptan-3-one
PubChem CID85167387
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-diazo-6-methyl-5-phenylheptan-3-one
SMILESCC(=[N+]=[N-])C(=O)CC(c1ccccc1)C(C)C
InChIInChI=1S/C14H18N2O/c1-10(2)13(9-14(17)11(3)16-15)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeyILDBPGAMLRETIO-UHFFFAOYSA-N
XLogP3.08
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-methyl-3-phenylpentanoic acid
CID 3249521
4-methyl-3-phenylpentanamide
CID 66616845
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
(1-methoxy-3-methylbutan-2-yl)benzene
CID 20593836
1-diazo-1-phenylpropan-2-one
CID 72828466
2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid
CID 75513474
4-oxo-3-phenylpentanoate
CID 78435368
2-methyl-3-phenyl-4-sulfanylbutanoic acid
CID 174651583
N-(3-methyl-2-phenylbutyl)hydroxylamine
CID 15169464
(3S)-3-phenylbutanoate
CID 6950118
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
1,4-diphenylpentane-1,2-dione
CID 141286751

Frequently Asked Questions

What is the IUPAC name of 2-diazo-6-methyl-5-phenylheptan-3-one?
The IUPAC name of 2-diazo-6-methyl-5-phenylheptan-3-one (CID 85167387) is 2-diazo-6-methyl-5-phenylheptan-3-one.
What is the SMILES notation for 2-diazo-6-methyl-5-phenylheptan-3-one?
The canonical SMILES for 2-diazo-6-methyl-5-phenylheptan-3-one is CC(=[N+]=[N-])C(=O)CC(c1ccccc1)C(C)C.
What is the InChIKey of 2-diazo-6-methyl-5-phenylheptan-3-one?
The InChIKey is ILDBPGAMLRETIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)13(9-14(17)11(3)16-15)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3.
What are the key properties of 2-diazo-6-methyl-5-phenylheptan-3-one?
2-diazo-6-methyl-5-phenylheptan-3-one has a molecular weight of 230.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-6-methyl-5-phenylheptan-3-one is sourced from PubChem (CID 85167387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).