5-azido-2-prop-1-ynylcyclohexa-1,3-diene

C9H9N3 — CID 89176415

IUPAC5-azido-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(N=[N+]=[N-])C=C1
InChIInChI=1S/C9H9N3/c1-2-3-8-4-6-9(7-5-8)11-12-10/h4-6,9H,7H2,1H3
InChIKeyUSPGJRPLFSKZGS-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.57
Rot. Bonds1

About 5-azido-2-prop-1-ynylcyclohexa-1,3-diene

5-azido-2-prop-1-ynylcyclohexa-1,3-diene (PubChem CID 89176415) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 5-azido-2-prop-1-ynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-azido-2-prop-1-ynylcyclohexa-1,3-diene
PubChem CID89176415
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name5-azido-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(N=[N+]=[N-])C=C1
InChIInChI=1S/C9H9N3/c1-2-3-8-4-6-9(7-5-8)11-12-10/h4-6,9H,7H2,1H3
InChIKeyUSPGJRPLFSKZGS-UHFFFAOYSA-N
XLogP2.57
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-2-prop-1-ynylcyclohexa-1,3-diene?
The IUPAC name of 5-azido-2-prop-1-ynylcyclohexa-1,3-diene (CID 89176415) is 5-azido-2-prop-1-ynylcyclohexa-1,3-diene.
What is the SMILES notation for 5-azido-2-prop-1-ynylcyclohexa-1,3-diene?
The canonical SMILES for 5-azido-2-prop-1-ynylcyclohexa-1,3-diene is CC#CC1=CCC(N=[N+]=[N-])C=C1.
What is the InChIKey of 5-azido-2-prop-1-ynylcyclohexa-1,3-diene?
The InChIKey is USPGJRPLFSKZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-3-8-4-6-9(7-5-8)11-12-10/h4-6,9H,7H2,1H3.
What are the key properties of 5-azido-2-prop-1-ynylcyclohexa-1,3-diene?
5-azido-2-prop-1-ynylcyclohexa-1,3-diene has a molecular weight of 159.19 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-prop-1-ynylcyclohexa-1,3-diene is sourced from PubChem (CID 89176415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).