1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene

C15H12N4 — CID 22983137

IUPAC1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
SMILES[C-]#[N+]c1cccc(-c2cc(C)cc(CN=[N+]=[N-])c2)c1
InChIInChI=1S/C15H12N4/c1-11-6-12(10-18-19-16)8-14(7-11)13-4-3-5-15(9-13)17-2/h3-9H,10H2,1H3
InChIKeyZJXIKHACTLKBRI-UHFFFAOYSA-N
MW248.29 g/mol
LogP5.02
Rot. Bonds3

About 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene

1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene (PubChem CID 22983137) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene.

Molecular Properties

Compound Name1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
PubChem CID22983137
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
SMILES[C-]#[N+]c1cccc(-c2cc(C)cc(CN=[N+]=[N-])c2)c1
InChIInChI=1S/C15H12N4/c1-11-6-12(10-18-19-16)8-14(7-11)13-4-3-5-15(9-13)17-2/h3-9H,10H2,1H3
InChIKeyZJXIKHACTLKBRI-UHFFFAOYSA-N
XLogP5.02
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.29
LogP ≤ 55.02
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(bromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983138
1-(azidomethyl)-3-methylbenzene
CID 2736816
ethane;ethanol;1-isocyano-3-(3-methylphenyl)benzene
CID 90862604
1-(dibromomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983139
(3-isocyanophenyl)methyl-(4-methylphenyl)diazene
CID 157276289
2-(azidomethyl)-6-(3-methylphenyl)pyridine
CID 153457015
1-methyl-3,5-bis[3-(4-methylphenyl)phenyl]benzene
CID 59552733
1-isocyano-3-(3-propan-2-ylphenyl)benzene
CID 59386599
1-methyl-3-phenyl-5-[(3-phenylphenyl)methyl]benzene
CID 145321706
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473
2-(azidomethyl)-1,3,5-trimethylbenzene
CID 10631091
[3-(azidomethyl)phenyl]methanamine
CID 150198428

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The IUPAC name of 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene (CID 22983137) is 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene.
What is the SMILES notation for 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The canonical SMILES for 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene is [C-]#[N+]c1cccc(-c2cc(C)cc(CN=[N+]=[N-])c2)c1.
What is the InChIKey of 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
The InChIKey is ZJXIKHACTLKBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-11-6-12(10-18-19-16)8-14(7-11)13-4-3-5-15(9-13)17-2/h3-9H,10H2,1H3.
What are the key properties of 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene?
1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene has a molecular weight of 248.29 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene is sourced from PubChem (CID 22983137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).