2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene

C9H11N3 — CID 175902207

IUPAC2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC(C(C)N=[N+]=[N-])=CC1
InChIInChI=1S/C9H11N3/c1-7-3-5-9(6-4-7)8(2)11-12-10/h3,5-6,8H,1,4H2,2H3
InChIKeyXACOOMCBUUPGKK-UHFFFAOYSA-N
MW161.21 g/mol
LogP3.13
Rot. Bonds2

About 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene

2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene (PubChem CID 175902207) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene
PubChem CID175902207
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene
SMILESC=C1C=CC(C(C)N=[N+]=[N-])=CC1
InChIInChI=1S/C9H11N3/c1-7-3-5-9(6-4-7)8(2)11-12-10/h3,5-6,8H,1,4H2,2H3
InChIKeyXACOOMCBUUPGKK-UHFFFAOYSA-N
XLogP3.13
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 53.13
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 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene?
The IUPAC name of 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene (CID 175902207) is 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene.
What is the SMILES notation for 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene?
The canonical SMILES for 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene is C=C1C=CC(C(C)N=[N+]=[N-])=CC1.
What is the InChIKey of 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene?
The InChIKey is XACOOMCBUUPGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7-3-5-9(6-4-7)8(2)11-12-10/h3,5-6,8H,1,4H2,2H3.
What are the key properties of 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene?
2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene has a molecular weight of 161.21 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azidoethyl)-5-methylidenecyclohexa-1,3-diene is sourced from PubChem (CID 175902207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).