3-(1,2-diazidoethyl)benzaldehyde

C9H8N6O — CID 135044733

IUPAC3-(1,2-diazidoethyl)benzaldehyde
SMILES[N-]=[N+]=NCC(N=[N+]=[N-])c1cccc(C=O)c1
InChIInChI=1S/C9H8N6O/c10-14-12-5-9(13-15-11)8-3-1-2-7(4-8)6-16/h1-4,6,9H,5H2
InChIKeyXPFCRWAASWNHIN-UHFFFAOYSA-N
MW216.20 g/mol
LogP3.16
Rot. Bonds5

About 3-(1,2-diazidoethyl)benzaldehyde

3-(1,2-diazidoethyl)benzaldehyde (PubChem CID 135044733) has the molecular formula C9H8N6O and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(1,2-diazidoethyl)benzaldehyde.

Molecular Properties

Compound Name3-(1,2-diazidoethyl)benzaldehyde
PubChem CID135044733
Molecular FormulaC9H8N6O
Molecular Weight216.20 g/mol
Exact Mass216.08
IUPAC Name3-(1,2-diazidoethyl)benzaldehyde
SMILES[N-]=[N+]=NCC(N=[N+]=[N-])c1cccc(C=O)c1
InChIInChI=1S/C9H8N6O/c10-14-12-5-9(13-15-11)8-3-1-2-7(4-8)6-16/h1-4,6,9H,5H2
InChIKeyXPFCRWAASWNHIN-UHFFFAOYSA-N
XLogP3.16
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

CID 125489589
CID 125489589
CID 14594846
CID 14594846
CID 137935729
CID 137935729
CID 15792912
CID 15792912
CID 86244099
CID 86244099
CID 45083772
CID 45083772
CID 87892218
CID 87892218
CID 88922259
CID 88922259
CID 105429851
CID 105429851
CID 151396280
CID 151396280
CID 174402085
CID 174402085
CID 102037559
CID 102037559

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diazidoethyl)benzaldehyde?
The IUPAC name of 3-(1,2-diazidoethyl)benzaldehyde (CID 135044733) is 3-(1,2-diazidoethyl)benzaldehyde.
What is the SMILES notation for 3-(1,2-diazidoethyl)benzaldehyde?
The canonical SMILES for 3-(1,2-diazidoethyl)benzaldehyde is [N-]=[N+]=NCC(N=[N+]=[N-])c1cccc(C=O)c1.
What is the InChIKey of 3-(1,2-diazidoethyl)benzaldehyde?
The InChIKey is XPFCRWAASWNHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O/c10-14-12-5-9(13-15-11)8-3-1-2-7(4-8)6-16/h1-4,6,9H,5H2.
What are the key properties of 3-(1,2-diazidoethyl)benzaldehyde?
3-(1,2-diazidoethyl)benzaldehyde has a molecular weight of 216.20 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diazidoethyl)benzaldehyde is sourced from PubChem (CID 135044733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).