(E)-1-diazo-7-phenylhept-6-en-2-one

C13H14N2O — CID 101130154

IUPAC(E)-1-diazo-7-phenylhept-6-en-2-one
SMILES[N-]=[N+]=CC(=O)CCC/C=C/c1ccccc1
InChIInChI=1S/C13H14N2O/c14-15-11-13(16)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-5,7-9,11H,2,6,10H2/b9-5+
InChIKeyXDZRDFJFAWGUPY-WEVVVXLNSA-N
MW214.27 g/mol
LogP2.74
Rot. Bonds6

About (E)-1-diazo-7-phenylhept-6-en-2-one

(E)-1-diazo-7-phenylhept-6-en-2-one (PubChem CID 101130154) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is (E)-1-diazo-7-phenylhept-6-en-2-one.

Molecular Properties

Compound Name(E)-1-diazo-7-phenylhept-6-en-2-one
PubChem CID101130154
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name(E)-1-diazo-7-phenylhept-6-en-2-one
SMILES[N-]=[N+]=CC(=O)CCC/C=C/c1ccccc1
InChIInChI=1S/C13H14N2O/c14-15-11-13(16)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-5,7-9,11H,2,6,10H2/b9-5+
InChIKeyXDZRDFJFAWGUPY-WEVVVXLNSA-N
XLogP2.74
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

(E)-1-diazo-7-(4-methoxyphenyl)hept-6-en-2-one
CID 135767047
(5E,7E)-1-diazo-8-phenylocta-5,7-dien-2-one
CID 101243518
7-phenylhept-6-en-2-one
CID 582607
(E)-5-phenylpent-4-enoic acid
CID 5370650
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
benzyl N-(3-diazo-2-oxopropyl)-N-[(E)-3-phenylprop-2-enyl]carbamate
CID 135759412
(Z)-N-(2-methylpropyl)-7-phenylhept-6-enamide
CID 70372311
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
(E)-9-phenylnon-8-en-1-ol
CID 10489025
(E)-1-(2-methoxyphenyl)-6-phenylhex-5-en-1-one
CID 162420049
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
N-[(E)-4-phenylbut-3-enyl]pentanamide
CID 110667590

Frequently Asked Questions

What is the IUPAC name of (E)-1-diazo-7-phenylhept-6-en-2-one?
The IUPAC name of (E)-1-diazo-7-phenylhept-6-en-2-one (CID 101130154) is (E)-1-diazo-7-phenylhept-6-en-2-one.
What is the SMILES notation for (E)-1-diazo-7-phenylhept-6-en-2-one?
The canonical SMILES for (E)-1-diazo-7-phenylhept-6-en-2-one is [N-]=[N+]=CC(=O)CCC/C=C/c1ccccc1.
What is the InChIKey of (E)-1-diazo-7-phenylhept-6-en-2-one?
The InChIKey is XDZRDFJFAWGUPY-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H14N2O/c14-15-11-13(16)10-6-2-5-9-12-7-3-1-4-8-12/h1,3-5,7-9,11H,2,6,10H2/b9-5+.
What are the key properties of (E)-1-diazo-7-phenylhept-6-en-2-one?
(E)-1-diazo-7-phenylhept-6-en-2-one has a molecular weight of 214.27 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diazo-7-phenylhept-6-en-2-one is sourced from PubChem (CID 101130154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).