4-azido-5-methyl-3,4-dihydro-1H-isochromene

C10H11N3O — CID 134205926

IUPAC4-azido-5-methyl-3,4-dihydro-1H-isochromene
SMILESCc1cccc2c1C(N=[N+]=[N-])COC2
InChIInChI=1S/C10H11N3O/c1-7-3-2-4-8-5-14-6-9(10(7)8)12-13-11/h2-4,9H,5-6H2,1H3
InChIKeyWQIRJSDRYZIBLS-UHFFFAOYSA-N
MW189.22 g/mol
LogP2.88
Rot. Bonds1

About 4-azido-5-methyl-3,4-dihydro-1H-isochromene

4-azido-5-methyl-3,4-dihydro-1H-isochromene (PubChem CID 134205926) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 4-azido-5-methyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name4-azido-5-methyl-3,4-dihydro-1H-isochromene
PubChem CID134205926
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name4-azido-5-methyl-3,4-dihydro-1H-isochromene
SMILESCc1cccc2c1C(N=[N+]=[N-])COC2
InChIInChI=1S/C10H11N3O/c1-7-3-2-4-8-5-14-6-9(10(7)8)12-13-11/h2-4,9H,5-6H2,1H3
InChIKeyWQIRJSDRYZIBLS-UHFFFAOYSA-N
XLogP2.88
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 52.88
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 4-azido-5-methyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 4-azido-5-methyl-3,4-dihydro-1H-isochromene (CID 134205926) is 4-azido-5-methyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 4-azido-5-methyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 4-azido-5-methyl-3,4-dihydro-1H-isochromene is Cc1cccc2c1C(N=[N+]=[N-])COC2.
What is the InChIKey of 4-azido-5-methyl-3,4-dihydro-1H-isochromene?
The InChIKey is WQIRJSDRYZIBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-7-3-2-4-8-5-14-6-9(10(7)8)12-13-11/h2-4,9H,5-6H2,1H3.
What are the key properties of 4-azido-5-methyl-3,4-dihydro-1H-isochromene?
4-azido-5-methyl-3,4-dihydro-1H-isochromene has a molecular weight of 189.22 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-5-methyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 134205926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).