methyl 2-azido-5-formylbenzoate

C9H7N3O3 — CID 118695193

IUPACmethyl 2-azido-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)ccc1N=[N+]=[N-]
InChIInChI=1S/C9H7N3O3/c1-15-9(14)7-4-6(5-13)2-3-8(7)11-12-10/h2-5H,1H3
InChIKeyOWOVABNNLPMQMI-UHFFFAOYSA-N
MW205.17 g/mol
LogP2.23
Rot. Bonds3

About methyl 2-azido-5-formylbenzoate

methyl 2-azido-5-formylbenzoate (PubChem CID 118695193) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl 2-azido-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 2-azido-5-formylbenzoate
PubChem CID118695193
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Namemethyl 2-azido-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)ccc1N=[N+]=[N-]
InChIInChI=1S/C9H7N3O3/c1-15-9(14)7-4-6(5-13)2-3-8(7)11-12-10/h2-5H,1H3
InChIKeyOWOVABNNLPMQMI-UHFFFAOYSA-N
XLogP2.23
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-formyl-2-methoxycarbonylbenzoate
CID 170985787
methyl 3-azido-5-formylbenzoate
CID 151860200
methyl 3-azido-6-bromo-2-(4-formylphenyl)pyridine-4-carboxylate
CID 86663032
methyl 3-azido-4-hydroxybenzoate
CID 62706001
methyl 3-azido-4-chlorobenzoate
CID 71512911
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 2-(2,5-dimethylpyrrol-1-yl)-4-formylbenzoate
CID 90154930
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 5-(4-azidobut-1-enyl)-2-methylbenzoate
CID 170485808
methyl 3-azido-2-methyl-5-nitrobenzoate
CID 150071951
methyl 2-[ethyl(propyl)amino]-5-formylbenzoate
CID 145007986
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-5-formylbenzoate?
The IUPAC name of methyl 2-azido-5-formylbenzoate (CID 118695193) is methyl 2-azido-5-formylbenzoate.
What is the SMILES notation for methyl 2-azido-5-formylbenzoate?
The canonical SMILES for methyl 2-azido-5-formylbenzoate is COC(=O)c1cc(C=O)ccc1N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-5-formylbenzoate?
The InChIKey is OWOVABNNLPMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-15-9(14)7-4-6(5-13)2-3-8(7)11-12-10/h2-5H,1H3.
What are the key properties of methyl 2-azido-5-formylbenzoate?
methyl 2-azido-5-formylbenzoate has a molecular weight of 205.17 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-5-formylbenzoate is sourced from PubChem (CID 118695193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).