3-azidopropyl 4-methoxybenzoate

C11H13N3O3 — CID 11447680

IUPAC3-azidopropyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCN=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O3/c1-16-10-5-3-9(4-6-10)11(15)17-8-2-7-13-14-12/h3-6H,2,7-8H2,1H3
InChIKeyFCJJZTBJCAVIAU-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.55
Rot. Bonds6

About 3-azidopropyl 4-methoxybenzoate

3-azidopropyl 4-methoxybenzoate (PubChem CID 11447680) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-azidopropyl 4-methoxybenzoate.

Molecular Properties

Compound Name3-azidopropyl 4-methoxybenzoate
PubChem CID11447680
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-azidopropyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCN=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O3/c1-16-10-5-3-9(4-6-10)11(15)17-8-2-7-13-14-12/h3-6H,2,7-8H2,1H3
InChIKeyFCJJZTBJCAVIAU-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

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
5-bromopentyl 4-methoxybenzoate
CID 164687331
icosyl 4-methoxybenzoate
CID 71438594
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
1-[4-(3-azidopropoxy)phenyl]-2-methylpropan-1-one
CID 168836511
2-azidoethyl 4-[2,4,5-tris[4-(2-azidoethoxycarbonyl)phenyl]phenyl]benzoate
CID 102366898
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
pentyl 4-azidobenzoate
CID 141242648

Frequently Asked Questions

What is the IUPAC name of 3-azidopropyl 4-methoxybenzoate?
The IUPAC name of 3-azidopropyl 4-methoxybenzoate (CID 11447680) is 3-azidopropyl 4-methoxybenzoate.
What is the SMILES notation for 3-azidopropyl 4-methoxybenzoate?
The canonical SMILES for 3-azidopropyl 4-methoxybenzoate is COc1ccc(C(=O)OCCCN=[N+]=[N-])cc1.
What is the InChIKey of 3-azidopropyl 4-methoxybenzoate?
The InChIKey is FCJJZTBJCAVIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-16-10-5-3-9(4-6-10)11(15)17-8-2-7-13-14-12/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-azidopropyl 4-methoxybenzoate?
3-azidopropyl 4-methoxybenzoate 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 3-azidopropyl 4-methoxybenzoate is sourced from PubChem (CID 11447680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).