2-(azidomethyl)penta-1,4-diene

C6H9N3 — CID 23453433

IUPAC2-(azidomethyl)penta-1,4-diene
SMILESC=CCC(=C)CN=[N+]=[N-]
InChIInChI=1S/C6H9N3/c1-3-4-6(2)5-8-9-7/h3H,1-2,4-5H2
InChIKeyDDJVZWZGARGHSP-UHFFFAOYSA-N
MW123.16 g/mol
LogP2.43
Rot. Bonds4

About 2-(azidomethyl)penta-1,4-diene

2-(azidomethyl)penta-1,4-diene (PubChem CID 23453433) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 2-(azidomethyl)penta-1,4-diene.

Molecular Properties

Compound Name2-(azidomethyl)penta-1,4-diene
PubChem CID23453433
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name2-(azidomethyl)penta-1,4-diene
SMILESC=CCC(=C)CN=[N+]=[N-]
InChIInChI=1S/C6H9N3/c1-3-4-6(2)5-8-9-7/h3H,1-2,4-5H2
InChIKeyDDJVZWZGARGHSP-UHFFFAOYSA-N
XLogP2.43
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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penta-1,4-dien-2-ylphosphonic acid
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2-[3-(azidomethyl)pent-3-enyl]imidazolidine
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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)penta-1,4-diene?
The IUPAC name of 2-(azidomethyl)penta-1,4-diene (CID 23453433) is 2-(azidomethyl)penta-1,4-diene.
What is the SMILES notation for 2-(azidomethyl)penta-1,4-diene?
The canonical SMILES for 2-(azidomethyl)penta-1,4-diene is C=CCC(=C)CN=[N+]=[N-].
What is the InChIKey of 2-(azidomethyl)penta-1,4-diene?
The InChIKey is DDJVZWZGARGHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-3-4-6(2)5-8-9-7/h3H,1-2,4-5H2.
What are the key properties of 2-(azidomethyl)penta-1,4-diene?
2-(azidomethyl)penta-1,4-diene has a molecular weight of 123.16 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)penta-1,4-diene is sourced from PubChem (CID 23453433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).