1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene

C12H15Br2N3 — CID 141330509

IUPAC1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene
SMILESCc1c(CBr)c(C)c(CN=[N+]=[N-])c(C)c1CBr
InChIInChI=1S/C12H15Br2N3/c1-7-10(4-13)8(2)12(6-16-17-15)9(3)11(7)5-14/h4-6H2,1-3H3
InChIKeyFMNSPKNSDWARBM-UHFFFAOYSA-N
MW361.08 g/mol
LogP5.21
Rot. Bonds4

About 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene

1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene (PubChem CID 141330509) has the molecular formula C12H15Br2N3 and a molecular weight of 361.08 g/mol. Its IUPAC name is 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene.

Molecular Properties

Compound Name1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene
PubChem CID141330509
Molecular FormulaC12H15Br2N3
Molecular Weight361.08 g/mol
Exact Mass358.96
IUPAC Name1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene
SMILESCc1c(CBr)c(C)c(CN=[N+]=[N-])c(C)c1CBr
InChIInChI=1S/C12H15Br2N3/c1-7-10(4-13)8(2)12(6-16-17-15)9(3)11(7)5-14/h4-6H2,1-3H3
InChIKeyFMNSPKNSDWARBM-UHFFFAOYSA-N
XLogP5.21
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.08
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

2-(azidomethyl)-4-bromo-3,5,6-trimethylphenol
CID 117109212
1,3-bis(bromomethyl)-2,4,5,6-tetramethylbenzene
CID 12721345
9-(azidomethyl)-10-methylanthracene
CID 123541544
2-(azidomethyl)-1,3,5-trimethylbenzene
CID 10631091
2-(azidomethyl)-1-bromo-3,5-dimethylbenzene
CID 150445194
3-(azidomethyl)-2,4,6-trimethylphenol
CID 151948155
1-(azidomethyl)-2,3,4,5,6-pentafluorobenzene
CID 6424875
6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174537571
2-(azidomethyl)-1,3,5-trichlorobenzene
CID 151190650
5-(azidomethyl)-4-ethyl-2,3-dimethylpyridine
CID 20786572
1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene
CID 174786446
4-(azidomethyl)-2,3,6-trimethylphenol
CID 117109202

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene?
The IUPAC name of 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene (CID 141330509) is 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene.
What is the SMILES notation for 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene?
The canonical SMILES for 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene is Cc1c(CBr)c(C)c(CN=[N+]=[N-])c(C)c1CBr.
What is the InChIKey of 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene?
The InChIKey is FMNSPKNSDWARBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N3/c1-7-10(4-13)8(2)12(6-16-17-15)9(3)11(7)5-14/h4-6H2,1-3H3.
What are the key properties of 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene?
1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene has a molecular weight of 361.08 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3,5-bis(bromomethyl)-2,4,6-trimethylbenzene is sourced from PubChem (CID 141330509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).