4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole

C12H14ClN5 — CID 91501062

IUPAC4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole
SMILESCC(C)(C)c1nc2c(CN=[N+]=[N-])cc(Cl)cc2[nH]1
InChIInChI=1S/C12H14ClN5/c1-12(2,3)11-16-9-5-8(13)4-7(6-15-18-14)10(9)17-11/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyGETBUTWMMHWIOJ-UHFFFAOYSA-N
MW263.73 g/mol
LogP4.32
Rot. Bonds2

About 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole

4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole (PubChem CID 91501062) has the molecular formula C12H14ClN5 and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole.

Molecular Properties

Compound Name4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole
PubChem CID91501062
Molecular FormulaC12H14ClN5
Molecular Weight263.73 g/mol
Exact Mass263.09
IUPAC Name4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole
SMILESCC(C)(C)c1nc2c(CN=[N+]=[N-])cc(Cl)cc2[nH]1
InChIInChI=1S/C12H14ClN5/c1-12(2,3)11-16-9-5-8(13)4-7(6-15-18-14)10(9)17-11/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyGETBUTWMMHWIOJ-UHFFFAOYSA-N
XLogP4.32
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 54.32
H-Bond Donors ≤ 51
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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Related Compounds

6-chloro-2-methyl-4-propyl-1H-benzimidazole
CID 173254134
2-(azidomethyl)-1,3,5-trichlorobenzene
CID 151190650
tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate
CID 142690590
3-(azidomethyl)-2-chloro-6-methylquinoline
CID 46838836
(2-carbamoyl-6-chloro-1H-benzimidazol-4-yl)methylphosphonic acid
CID 19759730
2-tert-butyl-5-chloro-6-methyl-1H-benzimidazole
CID 58897196
2-(2-tert-butyl-4-methyl-1H-benzimidazol-5-yl)-2-methylpropane-1-thiol
CID 146895996
2-tert-butyl-6-(3,5-dichlorophenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106522652
2-(2-bromo-6-chloro-1H-benzimidazol-4-yl)acetonitrile
CID 130781560
2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole
CID 22130341
N-[6-(azidomethyl)-2-pyridinyl]-2,2-dimethylpropanamide
CID 15541065
3-(azidomethyl)-5-tert-butyl-1,2,4-oxadiazole
CID 61372910

Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole?
The IUPAC name of 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole (CID 91501062) is 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole.
What is the SMILES notation for 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole?
The canonical SMILES for 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole is CC(C)(C)c1nc2c(CN=[N+]=[N-])cc(Cl)cc2[nH]1.
What is the InChIKey of 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole?
The InChIKey is GETBUTWMMHWIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5/c1-12(2,3)11-16-9-5-8(13)4-7(6-15-18-14)10(9)17-11/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole?
4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole has a molecular weight of 263.73 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-2-tert-butyl-6-chloro-1H-benzimidazole is sourced from PubChem (CID 91501062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).