1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene

C14H17N3 — CID 118227562

IUPAC1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(C2=CCC(CN=[N+]=[N-])C=C2)CC1
InChIInChI=1S/C14H17N3/c1-11-2-6-13(7-3-11)14-8-4-12(5-9-14)10-16-17-15/h2,4,6,8-9,12H,3,5,7,10H2,1H3
InChIKeyLABGCKIAHOBRBU-UHFFFAOYSA-N
MW227.31 g/mol
LogP4.47
Rot. Bonds3

About 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene

1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene (PubChem CID 118227562) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene
PubChem CID118227562
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene
SMILESCC1=CC=C(C2=CCC(CN=[N+]=[N-])C=C2)CC1
InChIInChI=1S/C14H17N3/c1-11-2-6-13(7-3-11)14-8-4-12(5-9-14)10-16-17-15/h2,4,6,8-9,12H,3,5,7,10H2,1H3
InChIKeyLABGCKIAHOBRBU-UHFFFAOYSA-N
XLogP4.47
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 54.47
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-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene (CID 118227562) is 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene is CC1=CC=C(C2=CCC(CN=[N+]=[N-])C=C2)CC1.
What is the InChIKey of 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene?
The InChIKey is LABGCKIAHOBRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-11-2-6-13(7-3-11)14-8-4-12(5-9-14)10-16-17-15/h2,4,6,8-9,12H,3,5,7,10H2,1H3.
What are the key properties of 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene?
1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene has a molecular weight of 227.31 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 118227562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).