methane;methyl 3-azido-4-methylbenzoate

C10H13N3O2 — CID 167548243

IUPACmethane;methyl 3-azido-4-methylbenzoate
SMILESC.COC(=O)c1ccc(C)c(N=[N+]=[N-])c1
InChIInChI=1S/C9H9N3O2.CH4/c1-6-3-4-7(9(13)14-2)5-8(6)11-12-10;/h3-5H,1-2H3;1H4
InChIKeyCBMXBFFETCARRG-UHFFFAOYSA-N
MW207.23 g/mol
LogP3.36
Rot. Bonds2

About methane;methyl 3-azido-4-methylbenzoate

methane;methyl 3-azido-4-methylbenzoate (PubChem CID 167548243) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methane;methyl 3-azido-4-methylbenzoate.

Molecular Properties

Compound Namemethane;methyl 3-azido-4-methylbenzoate
PubChem CID167548243
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethane;methyl 3-azido-4-methylbenzoate
SMILESC.COC(=O)c1ccc(C)c(N=[N+]=[N-])c1
InChIInChI=1S/C9H9N3O2.CH4/c1-6-3-4-7(9(13)14-2)5-8(6)11-12-10;/h3-5H,1-2H3;1H4
InChIKeyCBMXBFFETCARRG-UHFFFAOYSA-N
XLogP3.36
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 53.36
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

methyl 3-azido-4-hydroxybenzoate
CID 62706001
methyl 3-azido-4-chlorobenzoate
CID 71512911
methyl 4-(acetamidomethyl)-3-azidobenzoate
CID 123335878
methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
CID 162718017
methyl 3-azido-4-(2-methoxyanilino)benzoate
CID 169326171
ethyl 4-azido-3-methylbenzoate
CID 122215980
methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
CID 122411621
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-[(2-azidobenzoyl)amino]benzoate
CID 102433026
methyl 4-azido-3,5-dibromobenzoate
CID 15005123

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-azido-4-methylbenzoate?
The IUPAC name of methane;methyl 3-azido-4-methylbenzoate (CID 167548243) is methane;methyl 3-azido-4-methylbenzoate.
What is the SMILES notation for methane;methyl 3-azido-4-methylbenzoate?
The canonical SMILES for methane;methyl 3-azido-4-methylbenzoate is C.COC(=O)c1ccc(C)c(N=[N+]=[N-])c1.
What is the InChIKey of methane;methyl 3-azido-4-methylbenzoate?
The InChIKey is CBMXBFFETCARRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2.CH4/c1-6-3-4-7(9(13)14-2)5-8(6)11-12-10;/h3-5H,1-2H3;1H4.
What are the key properties of methane;methyl 3-azido-4-methylbenzoate?
methane;methyl 3-azido-4-methylbenzoate has a molecular weight of 207.23 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-azido-4-methylbenzoate is sourced from PubChem (CID 167548243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).