3-azido-1-methoxycyclohexene

C7H11N3O — CID 15121775

IUPAC3-azido-1-methoxycyclohexene
SMILESCOC1=CC(N=[N+]=[N-])CCC1
InChIInChI=1S/C7H11N3O/c1-11-7-4-2-3-6(5-7)9-10-8/h5-6H,2-4H2,1H3
InChIKeyPSQQNNFDKMGOQW-UHFFFAOYSA-N
MW153.19 g/mol
LogP2.38
Rot. Bonds2

About 3-azido-1-methoxycyclohexene

3-azido-1-methoxycyclohexene (PubChem CID 15121775) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 3-azido-1-methoxycyclohexene.

Molecular Properties

Compound Name3-azido-1-methoxycyclohexene
PubChem CID15121775
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name3-azido-1-methoxycyclohexene
SMILESCOC1=CC(N=[N+]=[N-])CCC1
InChIInChI=1S/C7H11N3O/c1-11-7-4-2-3-6(5-7)9-10-8/h5-6H,2-4H2,1H3
InChIKeyPSQQNNFDKMGOQW-UHFFFAOYSA-N
XLogP2.38
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-azido-1-methoxycyclohexene?
The IUPAC name of 3-azido-1-methoxycyclohexene (CID 15121775) is 3-azido-1-methoxycyclohexene.
What is the SMILES notation for 3-azido-1-methoxycyclohexene?
The canonical SMILES for 3-azido-1-methoxycyclohexene is COC1=CC(N=[N+]=[N-])CCC1.
What is the InChIKey of 3-azido-1-methoxycyclohexene?
The InChIKey is PSQQNNFDKMGOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-11-7-4-2-3-6(5-7)9-10-8/h5-6H,2-4H2,1H3.
What are the key properties of 3-azido-1-methoxycyclohexene?
3-azido-1-methoxycyclohexene has a molecular weight of 153.19 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-methoxycyclohexene is sourced from PubChem (CID 15121775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).