1-(azidomethyl)-3-methylbenzene

C8H9N3 — CID 2736816

IUPAC1-(azidomethyl)-3-methylbenzene
SMILESCc1cccc(CN=[N+]=[N-])c1
InChIInChI=1S/C8H9N3/c1-7-3-2-4-8(5-7)6-10-11-9/h2-5H,6H2,1H3
InChIKeyFCVHHYNXTVRWJE-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.81
Rot. Bonds2

About 1-(azidomethyl)-3-methylbenzene

1-(azidomethyl)-3-methylbenzene (PubChem CID 2736816) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(azidomethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(azidomethyl)-3-methylbenzene
PubChem CID2736816
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name1-(azidomethyl)-3-methylbenzene
SMILESCc1cccc(CN=[N+]=[N-])c1
InChIInChI=1S/C8H9N3/c1-7-3-2-4-8(5-7)6-10-11-9/h2-5H,6H2,1H3
InChIKeyFCVHHYNXTVRWJE-UHFFFAOYSA-N
XLogP2.81
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.81
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'}

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Related Compounds

1-azido-3-(3-methylphenyl)propan-2-one
CID 58498099
2-[3-(azidomethyl)phenyl]ethanol
CID 117109153
1-(azidomethyl)-3-(2-methoxyethyl)benzene
CID 117109154
1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane
CID 159542418
[3-(azidomethyl)phenoxy]-trimethylsilane
CID 150826062
1-(3-azidopropylsulfonylmethyl)-3-methylbenzene
CID 62766412
1-(azidomethyl)-3-(2-methoxypropan-2-yl)benzene
CID 117109137
3-(azidomethyl)benzamide
CID 61374948
1-(azidomethyl)-3-(3-isocyanophenyl)-5-methylbenzene
CID 22983137
1-[3-(azidomethyl)phenyl]ethanone;1-[3-(bromomethyl)phenyl]ethanone
CID 157481352
1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane
CID 160642335
1,1,3,3-tetramethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046282

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3-methylbenzene?
The IUPAC name of 1-(azidomethyl)-3-methylbenzene (CID 2736816) is 1-(azidomethyl)-3-methylbenzene.
What is the SMILES notation for 1-(azidomethyl)-3-methylbenzene?
The canonical SMILES for 1-(azidomethyl)-3-methylbenzene is Cc1cccc(CN=[N+]=[N-])c1.
What is the InChIKey of 1-(azidomethyl)-3-methylbenzene?
The InChIKey is FCVHHYNXTVRWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-7-3-2-4-8(5-7)6-10-11-9/h2-5H,6H2,1H3.
What are the key properties of 1-(azidomethyl)-3-methylbenzene?
1-(azidomethyl)-3-methylbenzene has a molecular weight of 147.18 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-methylbenzene is sourced from PubChem (CID 2736816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).