1,3-diazido-4-phenylbut-3-en-2-one

C10H8N6O — CID 139762508

IUPAC1,3-diazido-4-phenylbut-3-en-2-one
SMILES[N-]=[N+]=NCC(=O)C(=Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H8N6O/c11-15-13-7-10(17)9(14-16-12)6-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyVKCQWYRSSDNCIK-UHFFFAOYSA-N
MW228.22 g/mol
LogP3.22
Rot. Bonds5

About 1,3-diazido-4-phenylbut-3-en-2-one

1,3-diazido-4-phenylbut-3-en-2-one (PubChem CID 139762508) has the molecular formula C10H8N6O and a molecular weight of 228.22 g/mol. Its IUPAC name is 1,3-diazido-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1,3-diazido-4-phenylbut-3-en-2-one
PubChem CID139762508
Molecular FormulaC10H8N6O
Molecular Weight228.22 g/mol
Exact Mass228.08
IUPAC Name1,3-diazido-4-phenylbut-3-en-2-one
SMILES[N-]=[N+]=NCC(=O)C(=Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H8N6O/c11-15-13-7-10(17)9(14-16-12)6-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyVKCQWYRSSDNCIK-UHFFFAOYSA-N
XLogP3.22
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-phenylethanone;ethane
CID 90958641
(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile
CID 134995996
(Z)-3-azido-4-(4-methylphenyl)but-3-en-2-one
CID 101033473
(2E,4Z)-4,5-diphenylpenta-2,4-dienoyl azide
CID 56927308
methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
CID 101450831
4-(2-azidoacetyl)benzoic acid
CID 143075130
1-azido-3-phenylpropan-2-one
CID 14872260
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
(E)-2-cyano-3-phenylprop-2-enoyl azide
CID 11019836
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749
2-azido-1-(4-phenylmethoxyphenyl)ethanone
CID 71416333
1-(azidomethyl)-4-(1,2-diphenylethenyl)benzene
CID 141328842

Frequently Asked Questions

What is the IUPAC name of 1,3-diazido-4-phenylbut-3-en-2-one?
The IUPAC name of 1,3-diazido-4-phenylbut-3-en-2-one (CID 139762508) is 1,3-diazido-4-phenylbut-3-en-2-one.
What is the SMILES notation for 1,3-diazido-4-phenylbut-3-en-2-one?
The canonical SMILES for 1,3-diazido-4-phenylbut-3-en-2-one is [N-]=[N+]=NCC(=O)C(=Cc1ccccc1)N=[N+]=[N-].
What is the InChIKey of 1,3-diazido-4-phenylbut-3-en-2-one?
The InChIKey is VKCQWYRSSDNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O/c11-15-13-7-10(17)9(14-16-12)6-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 1,3-diazido-4-phenylbut-3-en-2-one?
1,3-diazido-4-phenylbut-3-en-2-one has a molecular weight of 228.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazido-4-phenylbut-3-en-2-one is sourced from PubChem (CID 139762508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).