2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione

C15H16N2O2 — CID 85177494

IUPAC2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione
SMILESC=CCCC(CC(=O)C=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-2-3-7-13(10-14(18)11-17-16)15(19)12-8-5-4-6-9-12/h2,4-6,8-9,11,13H,1,3,7,10H2
InChIKeyPXPVYMPNMPTQPM-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.71
Rot. Bonds8

About 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione

2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione (PubChem CID 85177494) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione.

Molecular Properties

Compound Name2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione
PubChem CID85177494
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione
SMILESC=CCCC(CC(=O)C=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-2-3-7-13(10-14(18)11-17-16)15(19)12-8-5-4-6-9-12/h2,4-6,8-9,11,13H,1,3,7,10H2
InChIKeyPXPVYMPNMPTQPM-UHFFFAOYSA-N
XLogP2.71
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-phenylhex-5-en-1-one
CID 23321167
5-diazo-4-oxo-2-phenylpentanal
CID 100976622
(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one
CID 59086537
benzene;2-but-3-enylpropanedioic acid
CID 174917168
(2S)-2-phenylhex-5-enoic acid
CID 92982258
2-phenylhepta-1,6-dien-3-ol
CID 13086296
but-3-enyl 2-diazo-2-phenylacetate
CID 122367366
CID 102012554
CID 102012554
[acetyl(hex-5-en-2-yl)amino] benzoate
CID 100963835
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
1-bromoundec-10-enyl benzoate
CID 169432361
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione?
The IUPAC name of 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione (CID 85177494) is 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione.
What is the SMILES notation for 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione?
The canonical SMILES for 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione is C=CCCC(CC(=O)C=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione?
The InChIKey is PXPVYMPNMPTQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-3-7-13(10-14(18)11-17-16)15(19)12-8-5-4-6-9-12/h2,4-6,8-9,11,13H,1,3,7,10H2.
What are the key properties of 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione?
2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione has a molecular weight of 256.31 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-diazo-1-phenylpentane-1,4-dione is sourced from PubChem (CID 85177494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).