4-(3-azidopropoxy)-3-methoxybenzaldehyde

C11H13N3O3 — CID 54769990

IUPAC4-(3-azidopropoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCN=[N+]=[N-]
InChIInChI=1S/C11H13N3O3/c1-16-11-7-9(8-15)3-4-10(11)17-6-2-5-13-14-12/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVTOSTNSCZOSSPL-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.59
Rot. Bonds7

About 4-(3-azidopropoxy)-3-methoxybenzaldehyde

4-(3-azidopropoxy)-3-methoxybenzaldehyde (PubChem CID 54769990) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(3-azidopropoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(3-azidopropoxy)-3-methoxybenzaldehyde
PubChem CID54769990
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(3-azidopropoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCN=[N+]=[N-]
InChIInChI=1S/C11H13N3O3/c1-16-11-7-9(8-15)3-4-10(11)17-6-2-5-13-14-12/h3-4,7-8H,2,5-6H2,1H3
InChIKeyVTOSTNSCZOSSPL-UHFFFAOYSA-N
XLogP2.59
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.59
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-(6-azidohexoxy)-3-fluorobenzaldehyde
CID 146226130
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
[4-(3-azidopropoxy)-3-methoxyphenyl]methanol
CID 107744213
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282969
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807

Frequently Asked Questions

What is the IUPAC name of 4-(3-azidopropoxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(3-azidopropoxy)-3-methoxybenzaldehyde (CID 54769990) is 4-(3-azidopropoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(3-azidopropoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(3-azidopropoxy)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCCN=[N+]=[N-].
What is the InChIKey of 4-(3-azidopropoxy)-3-methoxybenzaldehyde?
The InChIKey is VTOSTNSCZOSSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-16-11-7-9(8-15)3-4-10(11)17-6-2-5-13-14-12/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 4-(3-azidopropoxy)-3-methoxybenzaldehyde?
4-(3-azidopropoxy)-3-methoxybenzaldehyde has a molecular weight of 235.24 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 54769990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).