3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde

C12H13N3O3 — CID 170485844

IUPAC3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C=CCCN=[N+]=[N-])c1O
InChIInChI=1S/C12H13N3O3/c1-18-11-7-9(8-16)6-10(12(11)17)4-2-3-5-14-15-13/h2,4,6-8,17H,3,5H2,1H3
InChIKeyQPUDYSIMCRXOQM-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.93
Rot. Bonds6

About 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde

3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde (PubChem CID 170485844) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
PubChem CID170485844
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C=CCCN=[N+]=[N-])c1O
InChIInChI=1S/C12H13N3O3/c1-18-11-7-9(8-16)6-10(12(11)17)4-2-3-5-14-15-13/h2,4,6-8,17H,3,5H2,1H3
InChIKeyQPUDYSIMCRXOQM-UHFFFAOYSA-N
XLogP2.93
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
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

2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde
CID 170485837
3-[2-[(5-formyl-2-hydroxy-3-methoxyphenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-5-methoxybenzaldehyde
CID 136617808
3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene
CID 170485145
2-(4-azidobut-1-enyl)-5-methoxyphenol
CID 170485115
2-[5-(4-azidobut-1-enyl)-2-methoxyphenyl]acetic acid
CID 170486122
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
4-(4-azidobut-1-enyl)-2-hydroxybenzaldehyde
CID 170485123
5-(3-bromoprop-1-enyl)-2-hydroxy-3-methoxybenzaldehyde
CID 169476016
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399

Frequently Asked Questions

What is the IUPAC name of 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde?
The IUPAC name of 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde (CID 170485844) is 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde.
What is the SMILES notation for 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde?
The canonical SMILES for 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde is COc1cc(C=O)cc(C=CCCN=[N+]=[N-])c1O.
What is the InChIKey of 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde?
The InChIKey is QPUDYSIMCRXOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-11-7-9(8-16)6-10(12(11)17)4-2-3-5-14-15-13/h2,4,6-8,17H,3,5H2,1H3.
What are the key properties of 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde?
3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde has a molecular weight of 247.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde is sourced from PubChem (CID 170485844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).