tert-butyl 6-azido-2,3-dimethylbenzoate

C13H17N3O2 — CID 129132973

IUPACtert-butyl 6-azido-2,3-dimethylbenzoate
SMILESCc1ccc(N=[N+]=[N-])c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H17N3O2/c1-8-6-7-10(15-16-14)11(9(8)2)12(17)18-13(3,4)5/h6-7H,1-5H3
InChIKeyGRQFOYJZOJABGG-UHFFFAOYSA-N
MW247.30 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 6-azido-2,3-dimethylbenzoate

tert-butyl 6-azido-2,3-dimethylbenzoate (PubChem CID 129132973) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is tert-butyl 6-azido-2,3-dimethylbenzoate.

Molecular Properties

Compound Nametert-butyl 6-azido-2,3-dimethylbenzoate
PubChem CID129132973
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nametert-butyl 6-azido-2,3-dimethylbenzoate
SMILESCc1ccc(N=[N+]=[N-])c(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C13H17N3O2/c1-8-6-7-10(15-16-14)11(9(8)2)12(17)18-13(3,4)5/h6-7H,1-5H3
InChIKeyGRQFOYJZOJABGG-UHFFFAOYSA-N
XLogP4.20
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tert-butyl 3-chloro-2,6-dimethylbenzoate
CID 170757058
butyl 6-azido-2-hydroxy-3-methylbenzoate
CID 118639536
2-(6-azido-2-bromo-3-methylphenyl)-2-oxoacetic acid
CID 169326462
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
ethyl 4-azido-3-methylbenzoate
CID 122215980
tert-butyl 2-methyl-6-sulfanylbenzoate
CID 170757157
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281
tert-butyl 5-azido-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121361750
tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 169324862
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-azido-2,3-dimethylbenzoate?
The IUPAC name of tert-butyl 6-azido-2,3-dimethylbenzoate (CID 129132973) is tert-butyl 6-azido-2,3-dimethylbenzoate.
What is the SMILES notation for tert-butyl 6-azido-2,3-dimethylbenzoate?
The canonical SMILES for tert-butyl 6-azido-2,3-dimethylbenzoate is Cc1ccc(N=[N+]=[N-])c(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 6-azido-2,3-dimethylbenzoate?
The InChIKey is GRQFOYJZOJABGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-6-7-10(15-16-14)11(9(8)2)12(17)18-13(3,4)5/h6-7H,1-5H3.
What are the key properties of tert-butyl 6-azido-2,3-dimethylbenzoate?
tert-butyl 6-azido-2,3-dimethylbenzoate has a molecular weight of 247.30 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-azido-2,3-dimethylbenzoate is sourced from PubChem (CID 129132973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).