4-azido-3,5-dimethylbenzaldehyde

C9H9N3O — CID 151104888

IUPAC4-azido-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1N=[N+]=[N-]
InChIInChI=1S/C9H9N3O/c1-6-3-8(5-13)4-7(2)9(6)11-12-10/h3-5H,1-2H3
InChIKeyMOWYQPUKQOPXBW-UHFFFAOYSA-N
MW175.19 g/mol
LogP3.06
Rot. Bonds2

About 4-azido-3,5-dimethylbenzaldehyde

4-azido-3,5-dimethylbenzaldehyde (PubChem CID 151104888) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-azido-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-azido-3,5-dimethylbenzaldehyde
PubChem CID151104888
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name4-azido-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1N=[N+]=[N-]
InChIInChI=1S/C9H9N3O/c1-6-3-8(5-13)4-7(2)9(6)11-12-10/h3-5H,1-2H3
InChIKeyMOWYQPUKQOPXBW-UHFFFAOYSA-N
XLogP3.06
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 53.06
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 4-azido-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-azido-3,5-dimethylbenzaldehyde (CID 151104888) is 4-azido-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-azido-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-azido-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1N=[N+]=[N-].
What is the InChIKey of 4-azido-3,5-dimethylbenzaldehyde?
The InChIKey is MOWYQPUKQOPXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-6-3-8(5-13)4-7(2)9(6)11-12-10/h3-5H,1-2H3.
What are the key properties of 4-azido-3,5-dimethylbenzaldehyde?
4-azido-3,5-dimethylbenzaldehyde has a molecular weight of 175.19 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 151104888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).