ethyl 4-azido-3-methylbenzoate

C10H11N3O2 — CID 122215980

IUPACethyl 4-azido-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N=[N+]=[N-])c(C)c1
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)8-4-5-9(12-13-11)7(2)6-8/h4-6H,3H2,1-2H3
InChIKeyLEMDWCIYZSODMW-UHFFFAOYSA-N
MW205.22 g/mol
LogP3.11
Rot. Bonds3

About ethyl 4-azido-3-methylbenzoate

ethyl 4-azido-3-methylbenzoate (PubChem CID 122215980) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is ethyl 4-azido-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-azido-3-methylbenzoate
PubChem CID122215980
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Nameethyl 4-azido-3-methylbenzoate
SMILESCCOC(=O)c1ccc(N=[N+]=[N-])c(C)c1
InChIInChI=1S/C10H11N3O2/c1-3-15-10(14)8-4-5-9(12-13-11)7(2)6-8/h4-6H,3H2,1-2H3
InChIKeyLEMDWCIYZSODMW-UHFFFAOYSA-N
XLogP3.11
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 53.11
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

diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
ethyl 3-azido-4-(1-phenylethylamino)benzoate
CID 169325453
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
ethyl 3-azido-5-chlorobenzoate
CID 150920068
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
(4-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 74889503
ethyl 5-azido-2,4-difluorobenzoate
CID 102479903
ethyl 3,4-diethoxybenzoate
CID 586407
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(4-azidophenoxy)pyridine-4-carboxylate
CID 169325893
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
methyl 3-azido-4-hydroxybenzoate
CID 62706001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-azido-3-methylbenzoate?
The IUPAC name of ethyl 4-azido-3-methylbenzoate (CID 122215980) is ethyl 4-azido-3-methylbenzoate.
What is the SMILES notation for ethyl 4-azido-3-methylbenzoate?
The canonical SMILES for ethyl 4-azido-3-methylbenzoate is CCOC(=O)c1ccc(N=[N+]=[N-])c(C)c1.
What is the InChIKey of ethyl 4-azido-3-methylbenzoate?
The InChIKey is LEMDWCIYZSODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-3-15-10(14)8-4-5-9(12-13-11)7(2)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-azido-3-methylbenzoate?
ethyl 4-azido-3-methylbenzoate has a molecular weight of 205.22 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-3-methylbenzoate is sourced from PubChem (CID 122215980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).