(2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene

C9H15N3 — CID 118592523

IUPAC(2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene
SMILESC/C=C(C)\C=C(/CC)CN=[N+]=[N-]
InChIInChI=1S/C9H15N3/c1-4-8(3)6-9(5-2)7-11-12-10/h4,6H,5,7H2,1-3H3/b8-4-,9-6+
InChIKeyOVKBKVUGZOUWPE-NDFHIPMUSA-N
MW165.24 g/mol
LogP3.60
Rot. Bonds4

About (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene

(2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene (PubChem CID 118592523) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene
PubChem CID118592523
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name(2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene
SMILESC/C=C(C)\C=C(/CC)CN=[N+]=[N-]
InChIInChI=1S/C9H15N3/c1-4-8(3)6-9(5-2)7-11-12-10/h4,6H,5,7H2,1-3H3/b8-4-,9-6+
InChIKeyOVKBKVUGZOUWPE-NDFHIPMUSA-N
XLogP3.60
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 53.60
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene?
The IUPAC name of (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene (CID 118592523) is (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene.
What is the SMILES notation for (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene?
The canonical SMILES for (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene is C/C=C(C)\C=C(/CC)CN=[N+]=[N-].
What is the InChIKey of (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene?
The InChIKey is OVKBKVUGZOUWPE-NDFHIPMUSA-N. The full InChI is InChI=1S/C9H15N3/c1-4-8(3)6-9(5-2)7-11-12-10/h4,6H,5,7H2,1-3H3/b8-4-,9-6+.
What are the key properties of (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene?
(2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene has a molecular weight of 165.24 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(azidomethyl)-3-methylhepta-2,4-diene is sourced from PubChem (CID 118592523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).