1-azido-2,4,5-trimethylbenzene

C9H11N3 — CID 3025812

IUPAC1-azido-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(N=[N+]=[N-])cc1C
InChIInChI=1S/C9H11N3/c1-6-4-8(3)9(11-12-10)5-7(6)2/h4-5H,1-3H3
InChIKeyXSWJOFIQEHNEND-UHFFFAOYSA-N
MW161.21 g/mol
LogP3.55
Rot. Bonds1

About 1-azido-2,4,5-trimethylbenzene

1-azido-2,4,5-trimethylbenzene (PubChem CID 3025812) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-azido-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-azido-2,4,5-trimethylbenzene
PubChem CID3025812
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name1-azido-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(N=[N+]=[N-])cc1C
InChIInChI=1S/C9H11N3/c1-6-4-8(3)9(11-12-10)5-7(6)2/h4-5H,1-3H3
InChIKeyXSWJOFIQEHNEND-UHFFFAOYSA-N
XLogP3.55
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 53.55
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-5-bromo-4-fluoro-2-methylbenzene
CID 107593406
2,4-diazido-1,3,5-trimethylbenzene
CID 71379513
1-azido-2-chloro-4-fluoro-5-methylbenzene
CID 130520816
2-azido-5-methylbenzene-1,4-diol
CID 71348904
3-azido-4-methylbenzenesulfinate
CID 57213672
1,3-diazido-2-methylbenzene
CID 71379514
1-azido-2-methoxy-4-methylbenzene
CID 152671087
1-azido-2,3-difluoro-5-methoxy-4-methylbenzene
CID 169326636
phenyl 3-azido-4-methylbenzenesulfonate
CID 169326062
2-azido-1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 122443410
1-azido-2-iodo-3-methylbenzene
CID 54204853
1-azido-2-methylbenzene;dichloromethane
CID 174936833

Frequently Asked Questions

What is the IUPAC name of 1-azido-2,4,5-trimethylbenzene?
The IUPAC name of 1-azido-2,4,5-trimethylbenzene (CID 3025812) is 1-azido-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-azido-2,4,5-trimethylbenzene?
The canonical SMILES for 1-azido-2,4,5-trimethylbenzene is Cc1cc(C)c(N=[N+]=[N-])cc1C.
What is the InChIKey of 1-azido-2,4,5-trimethylbenzene?
The InChIKey is XSWJOFIQEHNEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-6-4-8(3)9(11-12-10)5-7(6)2/h4-5H,1-3H3.
What are the key properties of 1-azido-2,4,5-trimethylbenzene?
1-azido-2,4,5-trimethylbenzene has a molecular weight of 161.21 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2,4,5-trimethylbenzene is sourced from PubChem (CID 3025812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).