methyl 3-(3-azidopropoxy)benzoate

C11H13N3O3 — CID 54770673

IUPACmethyl 3-(3-azidopropoxy)benzoate
SMILESCOC(=O)c1cccc(OCCCN=[N+]=[N-])c1
InChIInChI=1S/C11H13N3O3/c1-16-11(15)9-4-2-5-10(8-9)17-7-3-6-13-14-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyRCBYJNZMCFCKPD-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.55
Rot. Bonds6

About methyl 3-(3-azidopropoxy)benzoate

methyl 3-(3-azidopropoxy)benzoate (PubChem CID 54770673) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-(3-azidopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-azidopropoxy)benzoate
PubChem CID54770673
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl 3-(3-azidopropoxy)benzoate
SMILESCOC(=O)c1cccc(OCCCN=[N+]=[N-])c1
InChIInChI=1S/C11H13N3O3/c1-16-11(15)9-4-2-5-10(8-9)17-7-3-6-13-14-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyRCBYJNZMCFCKPD-UHFFFAOYSA-N
XLogP2.55
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
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

methyl 3-octoxybenzoate
CID 72706029
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
3-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 70934822
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
CID 59716384
CID 59716384
1-(6-azidohexoxy)-3-iodobenzene
CID 163304387
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
methyl 3-carbamoyloxybenzoate
CID 795113

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-azidopropoxy)benzoate?
The IUPAC name of methyl 3-(3-azidopropoxy)benzoate (CID 54770673) is methyl 3-(3-azidopropoxy)benzoate.
What is the SMILES notation for methyl 3-(3-azidopropoxy)benzoate?
The canonical SMILES for methyl 3-(3-azidopropoxy)benzoate is COC(=O)c1cccc(OCCCN=[N+]=[N-])c1.
What is the InChIKey of methyl 3-(3-azidopropoxy)benzoate?
The InChIKey is RCBYJNZMCFCKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-16-11(15)9-4-2-5-10(8-9)17-7-3-6-13-14-12/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of methyl 3-(3-azidopropoxy)benzoate?
methyl 3-(3-azidopropoxy)benzoate has a molecular weight of 235.24 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-azidopropoxy)benzoate is sourced from PubChem (CID 54770673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).