2-azido-5-methylbenzaldehyde

C8H7N3O — CID 14085174

IUPAC2-azido-5-methylbenzaldehyde
SMILESCc1ccc(N=[N+]=[N-])c(C=O)c1
InChIInChI=1S/C8H7N3O/c1-6-2-3-8(10-11-9)7(4-6)5-12/h2-5H,1H3
InChIKeyBWDMBGAZRSRFKB-UHFFFAOYSA-N
MW161.16 g/mol
LogP2.75
Rot. Bonds2

About 2-azido-5-methylbenzaldehyde

2-azido-5-methylbenzaldehyde (PubChem CID 14085174) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-azido-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-azido-5-methylbenzaldehyde
PubChem CID14085174
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-azido-5-methylbenzaldehyde
SMILESCc1ccc(N=[N+]=[N-])c(C=O)c1
InChIInChI=1S/C8H7N3O/c1-6-2-3-8(10-11-9)7(4-6)5-12/h2-5H,1H3
InChIKeyBWDMBGAZRSRFKB-UHFFFAOYSA-N
XLogP2.75
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-azido-5-methylbenzaldehyde?
The IUPAC name of 2-azido-5-methylbenzaldehyde (CID 14085174) is 2-azido-5-methylbenzaldehyde.
What is the SMILES notation for 2-azido-5-methylbenzaldehyde?
The canonical SMILES for 2-azido-5-methylbenzaldehyde is Cc1ccc(N=[N+]=[N-])c(C=O)c1.
What is the InChIKey of 2-azido-5-methylbenzaldehyde?
The InChIKey is BWDMBGAZRSRFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c1-6-2-3-8(10-11-9)7(4-6)5-12/h2-5H,1H3.
What are the key properties of 2-azido-5-methylbenzaldehyde?
2-azido-5-methylbenzaldehyde has a molecular weight of 161.16 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-methylbenzaldehyde is sourced from PubChem (CID 14085174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).