5-(azidomethyl)-2-methyl-1,3-dihydroisoindole

C10H12N4 — CID 152677649

IUPAC5-(azidomethyl)-2-methyl-1,3-dihydroisoindole
SMILESCN1Cc2ccc(CN=[N+]=[N-])cc2C1
InChIInChI=1S/C10H12N4/c1-14-6-9-3-2-8(5-12-13-11)4-10(9)7-14/h2-4H,5-7H2,1H3
InChIKeyZMVVBRKEJLUQSV-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.44
Rot. Bonds2

About 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole

5-(azidomethyl)-2-methyl-1,3-dihydroisoindole (PubChem CID 152677649) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-(azidomethyl)-2-methyl-1,3-dihydroisoindole
PubChem CID152677649
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name5-(azidomethyl)-2-methyl-1,3-dihydroisoindole
SMILESCN1Cc2ccc(CN=[N+]=[N-])cc2C1
InChIInChI=1S/C10H12N4/c1-14-6-9-3-2-8(5-12-13-11)4-10(9)7-14/h2-4H,5-7H2,1H3
InChIKeyZMVVBRKEJLUQSV-UHFFFAOYSA-N
XLogP2.44
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.44
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 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole?
The IUPAC name of 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole (CID 152677649) is 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole?
The canonical SMILES for 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole is CN1Cc2ccc(CN=[N+]=[N-])cc2C1.
What is the InChIKey of 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole?
The InChIKey is ZMVVBRKEJLUQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-14-6-9-3-2-8(5-12-13-11)4-10(9)7-14/h2-4H,5-7H2,1H3.
What are the key properties of 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole?
5-(azidomethyl)-2-methyl-1,3-dihydroisoindole has a molecular weight of 188.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-2-methyl-1,3-dihydroisoindole is sourced from PubChem (CID 152677649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).