1-(azidomethyl)-3-methylcyclohexa-1,3-diene

C8H11N3 — CID 130328622

IUPAC1-(azidomethyl)-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC(CN=[N+]=[N-])=C1
InChIInChI=1S/C8H11N3/c1-7-3-2-4-8(5-7)6-10-11-9/h3,5H,2,4,6H2,1H3
InChIKeySRJHWIHGVGDKEC-UHFFFAOYSA-N
MW149.20 g/mol
LogP2.96
Rot. Bonds2

About 1-(azidomethyl)-3-methylcyclohexa-1,3-diene

1-(azidomethyl)-3-methylcyclohexa-1,3-diene (PubChem CID 130328622) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-(azidomethyl)-3-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(azidomethyl)-3-methylcyclohexa-1,3-diene
PubChem CID130328622
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-(azidomethyl)-3-methylcyclohexa-1,3-diene
SMILESCC1=CCCC(CN=[N+]=[N-])=C1
InChIInChI=1S/C8H11N3/c1-7-3-2-4-8(5-7)6-10-11-9/h3,5H,2,4,6H2,1H3
InChIKeySRJHWIHGVGDKEC-UHFFFAOYSA-N
XLogP2.96
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 52.96
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3-methylcyclohexa-1,3-diene?
The IUPAC name of 1-(azidomethyl)-3-methylcyclohexa-1,3-diene (CID 130328622) is 1-(azidomethyl)-3-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(azidomethyl)-3-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-(azidomethyl)-3-methylcyclohexa-1,3-diene is CC1=CCCC(CN=[N+]=[N-])=C1.
What is the InChIKey of 1-(azidomethyl)-3-methylcyclohexa-1,3-diene?
The InChIKey is SRJHWIHGVGDKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-7-3-2-4-8(5-7)6-10-11-9/h3,5H,2,4,6H2,1H3.
What are the key properties of 1-(azidomethyl)-3-methylcyclohexa-1,3-diene?
1-(azidomethyl)-3-methylcyclohexa-1,3-diene has a molecular weight of 149.20 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-methylcyclohexa-1,3-diene is sourced from PubChem (CID 130328622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).