3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one

C10H13N3O — CID 14588844

IUPAC3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one
SMILESC/C=C/CC1=C(N=[N+]=[N-])CCCC1=O
InChIInChI=1S/C10H13N3O/c1-2-3-5-8-9(12-13-11)6-4-7-10(8)14/h2-3H,4-7H2,1H3/b3-2+
InChIKeyLGNOEMZWFDHMKL-NSCUHMNNSA-N
MW191.23 g/mol
LogP3.27
Rot. Bonds3

About 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one

3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one (PubChem CID 14588844) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one
PubChem CID14588844
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one
SMILESC/C=C/CC1=C(N=[N+]=[N-])CCCC1=O
InChIInChI=1S/C10H13N3O/c1-2-3-5-8-9(12-13-11)6-4-7-10(8)14/h2-3H,4-7H2,1H3/b3-2+
InChIKeyLGNOEMZWFDHMKL-NSCUHMNNSA-N
XLogP3.27
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 ≤ 53.27
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-azidocyclohexadecene-1-carbaldehyde
CID 102182255
2-[(Z)-but-2-enyl]-3-methylcyclopent-2-en-1-one;deca-1,3,5,7,9-pentayne;molecular hydrogen;hydrate
CID 159271052
3-hydroxy-2-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 15984503
butane-1,4-diamine;3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
CID 67784181
8-azido-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 15313226
3-hydroxy-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
CID 131241230
3-methyl-2-prop-1-enylcyclohex-2-en-1-one
CID 123373208
2-(1-hydroxyhexadeca-12,14-dienylidene)cyclohexane-1,3-dione
CID 162806820
(2E)-2-[(Z)-but-2-enylidene]-3-methylidenecyclohexan-1-one;ethane
CID 143678786
azidobenzene;2-methylidenecyclohexan-1-one
CID 174451839
CID 59101991
CID 59101991
(7aR)-4-(2-azidoethyl)-7a-ethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 11514172

Frequently Asked Questions

What is the IUPAC name of 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one (CID 14588844) is 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one is C/C=C/CC1=C(N=[N+]=[N-])CCCC1=O.
What is the InChIKey of 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one?
The InChIKey is LGNOEMZWFDHMKL-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H13N3O/c1-2-3-5-8-9(12-13-11)6-4-7-10(8)14/h2-3H,4-7H2,1H3/b3-2+.
What are the key properties of 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one?
3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one has a molecular weight of 191.23 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-2-[(E)-but-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 14588844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).