2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde

C12H13N3O3 — CID 170485837

IUPAC2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C=CCCN=[N+]=[N-])c1O
InChIInChI=1S/C12H13N3O3/c1-18-11-6-5-9(8-16)10(12(11)17)4-2-3-7-14-15-13/h2,4-6,8,17H,3,7H2,1H3
InChIKeyOTWJNKLPFPTCHV-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.93
Rot. Bonds6

About 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde

2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde (PubChem CID 170485837) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde
PubChem CID170485837
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(C=CCCN=[N+]=[N-])c1O
InChIInChI=1S/C12H13N3O3/c1-18-11-6-5-9(8-16)10(12(11)17)4-2-3-7-14-15-13/h2,4-6,8,17H,3,7H2,1H3
InChIKeyOTWJNKLPFPTCHV-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde?
The IUPAC name of 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde (CID 170485837) is 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde.
What is the SMILES notation for 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde?
The canonical SMILES for 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde is COc1ccc(C=O)c(C=CCCN=[N+]=[N-])c1O.
What is the InChIKey of 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde?
The InChIKey is OTWJNKLPFPTCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-11-6-5-9(8-16)10(12(11)17)4-2-3-7-14-15-13/h2,4-6,8,17H,3,7H2,1H3.
What are the key properties of 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde?
2-(4-azidobut-1-enyl)-3-hydroxy-4-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 2-(4-azidobut-1-enyl)-3-hydroxy-4-methoxybenzaldehyde is sourced from PubChem (CID 170485837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).