butyl 6-azido-2-hydroxy-3-methylbenzoate

C12H15N3O3 — CID 118639536

IUPACbutyl 6-azido-2-hydroxy-3-methylbenzoate
SMILESCCCCOC(=O)c1c(N=[N+]=[N-])ccc(C)c1O
InChIInChI=1S/C12H15N3O3/c1-3-4-7-18-12(17)10-9(14-15-13)6-5-8(2)11(10)16/h5-6,16H,3-4,7H2,1-2H3
InChIKeyVMSGTJNWCCHRBU-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.60
Rot. Bonds5

About butyl 6-azido-2-hydroxy-3-methylbenzoate

butyl 6-azido-2-hydroxy-3-methylbenzoate (PubChem CID 118639536) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is butyl 6-azido-2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Namebutyl 6-azido-2-hydroxy-3-methylbenzoate
PubChem CID118639536
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namebutyl 6-azido-2-hydroxy-3-methylbenzoate
SMILESCCCCOC(=O)c1c(N=[N+]=[N-])ccc(C)c1O
InChIInChI=1S/C12H15N3O3/c1-3-4-7-18-12(17)10-9(14-15-13)6-5-8(2)11(10)16/h5-6,16H,3-4,7H2,1-2H3
InChIKeyVMSGTJNWCCHRBU-UHFFFAOYSA-N
XLogP3.60
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

pentyl 4-azidobenzoate
CID 141242648
dibutyl 5-hydroxy-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 59638639
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
decyl 4-azidobenzoate
CID 141242646
butyl 7-hydroxy-5,6-dimethyl-2,3-dihydro-1H-indene-4-carboxylate
CID 177152790
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
dibutyl benzene-1,2-dicarboxylate
CID 69108201
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223

Frequently Asked Questions

What is the IUPAC name of butyl 6-azido-2-hydroxy-3-methylbenzoate?
The IUPAC name of butyl 6-azido-2-hydroxy-3-methylbenzoate (CID 118639536) is butyl 6-azido-2-hydroxy-3-methylbenzoate.
What is the SMILES notation for butyl 6-azido-2-hydroxy-3-methylbenzoate?
The canonical SMILES for butyl 6-azido-2-hydroxy-3-methylbenzoate is CCCCOC(=O)c1c(N=[N+]=[N-])ccc(C)c1O.
What is the InChIKey of butyl 6-azido-2-hydroxy-3-methylbenzoate?
The InChIKey is VMSGTJNWCCHRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-4-7-18-12(17)10-9(14-15-13)6-5-8(2)11(10)16/h5-6,16H,3-4,7H2,1-2H3.
What are the key properties of butyl 6-azido-2-hydroxy-3-methylbenzoate?
butyl 6-azido-2-hydroxy-3-methylbenzoate has a molecular weight of 249.27 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-azido-2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 118639536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).