ethyl 3-azido-5-chlorobenzoate

C9H8ClN3O2 — CID 150920068

IUPACethyl 3-azido-5-chlorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(N=[N+]=[N-])c1
InChIInChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-7(10)5-8(4-6)12-13-11/h3-5H,2H2,1H3
InChIKeyLDVMANSFFXAKDK-UHFFFAOYSA-N
MW225.64 g/mol
LogP3.46
Rot. Bonds3

About ethyl 3-azido-5-chlorobenzoate

ethyl 3-azido-5-chlorobenzoate (PubChem CID 150920068) has the molecular formula C9H8ClN3O2 and a molecular weight of 225.64 g/mol. Its IUPAC name is ethyl 3-azido-5-chlorobenzoate.

Molecular Properties

Compound Nameethyl 3-azido-5-chlorobenzoate
PubChem CID150920068
Molecular FormulaC9H8ClN3O2
Molecular Weight225.64 g/mol
Exact Mass225.03
IUPAC Nameethyl 3-azido-5-chlorobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(N=[N+]=[N-])c1
InChIInChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-7(10)5-8(4-6)12-13-11/h3-5H,2H2,1H3
InChIKeyLDVMANSFFXAKDK-UHFFFAOYSA-N
XLogP3.46
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.64
LogP ≤ 53.46
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'}

Analyze ethyl 3-azido-5-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
ethyl 4-azido-3-methylbenzoate
CID 122215980
ethyl 2-(4-azidophenoxy)pyridine-4-carboxylate
CID 169325893
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372444
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 2-(3-azidophenoxy)pyridine-4-carboxylate
CID 169325853
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
ethyl 2,4,6-trichlorobenzoate
CID 91733956
pentyl 4-azidobenzoate
CID 141242648
ethyl 5-azido-2,4-difluorobenzoate
CID 102479903
decyl 4-azidobenzoate
CID 141242646

Frequently Asked Questions

What is the IUPAC name of ethyl 3-azido-5-chlorobenzoate?
The IUPAC name of ethyl 3-azido-5-chlorobenzoate (CID 150920068) is ethyl 3-azido-5-chlorobenzoate.
What is the SMILES notation for ethyl 3-azido-5-chlorobenzoate?
The canonical SMILES for ethyl 3-azido-5-chlorobenzoate is CCOC(=O)c1cc(Cl)cc(N=[N+]=[N-])c1.
What is the InChIKey of ethyl 3-azido-5-chlorobenzoate?
The InChIKey is LDVMANSFFXAKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-7(10)5-8(4-6)12-13-11/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-azido-5-chlorobenzoate?
ethyl 3-azido-5-chlorobenzoate has a molecular weight of 225.64 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azido-5-chlorobenzoate is sourced from PubChem (CID 150920068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).