(1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane

C12H25N3O — CID 158828085

IUPAC(1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane
SMILESC.C.C/C=C\C.C1CO1.C=C/C=C\N=[N+]=[N-]
InChIInChI=1S/C4H5N3.C4H8.C2H4O.2CH4/c1-2-3-4-6-7-5;1-3-4-2;1-2-3-1;;/h2-4H,1H2;3-4H,1-2H3;1-2H2;2*1H4/b2*4-3-;;;
InChIKeyIWRUCNLSFSVLIY-VGKOASNMSA-N
MW227.35 g/mol
LogP4.87
Rot. Bonds2

About (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane

(1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane (PubChem CID 158828085) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane.

Molecular Properties

Compound Name(1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane
PubChem CID158828085
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name(1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane
SMILESC.C.C/C=C\C.C1CO1.C=C/C=C\N=[N+]=[N-]
InChIInChI=1S/C4H5N3.C4H8.C2H4O.2CH4/c1-2-3-4-6-7-5;1-3-4-2;1-2-3-1;;/h2-4H,1H2;3-4H,1-2H3;1-2H2;2*1H4/b2*4-3-;;;
InChIKeyIWRUCNLSFSVLIY-VGKOASNMSA-N
XLogP4.87
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.87
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane?
The IUPAC name of (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane (CID 158828085) is (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane.
What is the SMILES notation for (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane?
The canonical SMILES for (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane is C.C.C/C=C\C.C1CO1.C=C/C=C\N=[N+]=[N-].
What is the InChIKey of (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane?
The InChIKey is IWRUCNLSFSVLIY-VGKOASNMSA-N. The full InChI is InChI=1S/C4H5N3.C4H8.C2H4O.2CH4/c1-2-3-4-6-7-5;1-3-4-2;1-2-3-1;;/h2-4H,1H2;3-4H,1-2H3;1-2H2;2*1H4/b2*4-3-;;;.
What are the key properties of (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane?
(1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane has a molecular weight of 227.35 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-azidobuta-1,3-diene;(Z)-but-2-ene;methane;oxirane is sourced from PubChem (CID 158828085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).