4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde

C15H13N3O2 — CID 118391484

IUPAC4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde
SMILESCN(Cc1ccccc1)c1cc(C=O)cc2nonc12
InChIInChI=1S/C15H13N3O2/c1-18(9-11-5-3-2-4-6-11)14-8-12(10-19)7-13-15(14)17-20-16-13/h2-8,10H,9H2,1H3
InChIKeyOMWLHLNEJSHGRB-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.67
Rot. Bonds4

About 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde

4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde (PubChem CID 118391484) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde
PubChem CID118391484
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde
SMILESCN(Cc1ccccc1)c1cc(C=O)cc2nonc12
InChIInChI=1S/C15H13N3O2/c1-18(9-11-5-3-2-4-6-11)14-8-12(10-19)7-13-15(14)17-20-16-13/h2-8,10H,9H2,1H3
InChIKeyOMWLHLNEJSHGRB-UHFFFAOYSA-N
XLogP2.67
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde?
The IUPAC name of 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde (CID 118391484) is 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde.
What is the SMILES notation for 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde?
The canonical SMILES for 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde is CN(Cc1ccccc1)c1cc(C=O)cc2nonc12.
What is the InChIKey of 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde?
The InChIKey is OMWLHLNEJSHGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-18(9-11-5-3-2-4-6-11)14-8-12(10-19)7-13-15(14)17-20-16-13/h2-8,10H,9H2,1H3.
What are the key properties of 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde?
4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde has a molecular weight of 267.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-2,1,3-benzoxadiazole-6-carbaldehyde is sourced from PubChem (CID 118391484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).