2-azido-1-phenylethanone;ethane

C10H13N3O — CID 90958641

IUPAC2-azido-1-phenylethanone;ethane
SMILESCC.[N-]=[N+]=NCC(=O)c1ccccc1
InChIInChI=1S/C8H7N3O.C2H6/c9-11-10-6-8(12)7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3
InChIKeyMUPLAAUNSWHEHK-UHFFFAOYSA-N
MW191.23 g/mol
LogP3.21
Rot. Bonds3

About 2-azido-1-phenylethanone;ethane

2-azido-1-phenylethanone;ethane (PubChem CID 90958641) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-azido-1-phenylethanone;ethane.

Molecular Properties

Compound Name2-azido-1-phenylethanone;ethane
PubChem CID90958641
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name2-azido-1-phenylethanone;ethane
SMILESCC.[N-]=[N+]=NCC(=O)c1ccccc1
InChIInChI=1S/C8H7N3O.C2H6/c9-11-10-6-8(12)7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3
InChIKeyMUPLAAUNSWHEHK-UHFFFAOYSA-N
XLogP3.21
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 71416333
2-azido-1-(2-hydroxyphenyl)ethanone
CID 4017474
N-[4-(2-azidoacetyl)phenyl]propanamide
CID 98883079
1-azido-3-phenylpropan-2-one
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2-azido-1-(2-fluorophenyl)ethanone
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2-(3-phenacyliminobutan-2-ylideneamino)-1-phenylethanone
CID 58611626
2-azido-1-(3,5-dibromophenyl)ethanone
CID 139225278
1,3-diazido-4-phenylbut-3-en-2-one
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2-azido-1-phenylethanone;bromobenzene;2-bromo-1-phenylethanone;methane;tributyl(1-ethoxyethenyl)stannane
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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-phenylethanone;ethane?
The IUPAC name of 2-azido-1-phenylethanone;ethane (CID 90958641) is 2-azido-1-phenylethanone;ethane.
What is the SMILES notation for 2-azido-1-phenylethanone;ethane?
The canonical SMILES for 2-azido-1-phenylethanone;ethane is CC.[N-]=[N+]=NCC(=O)c1ccccc1.
What is the InChIKey of 2-azido-1-phenylethanone;ethane?
The InChIKey is MUPLAAUNSWHEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O.C2H6/c9-11-10-6-8(12)7-4-2-1-3-5-7;1-2/h1-5H,6H2;1-2H3.
What are the key properties of 2-azido-1-phenylethanone;ethane?
2-azido-1-phenylethanone;ethane has a molecular weight of 191.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-phenylethanone;ethane is sourced from PubChem (CID 90958641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).