4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde

C10H11NO2 — CID 2776404

IUPAC4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde
SMILESCN1CCOc2cc(C=O)ccc21
InChIInChI=1S/C10H11NO2/c1-11-4-5-13-10-6-8(7-12)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyWJHBKMPLXRGBGM-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.33
Rot. Bonds1

About 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde

4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde (PubChem CID 2776404) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde.

Molecular Properties

Compound Name4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde
PubChem CID2776404
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde
SMILESCN1CCOc2cc(C=O)ccc21
InChIInChI=1S/C10H11NO2/c1-11-4-5-13-10-6-8(7-12)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3
InChIKeyWJHBKMPLXRGBGM-UHFFFAOYSA-N
XLogP1.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde?
The IUPAC name of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde (CID 2776404) is 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde.
What is the SMILES notation for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde?
The canonical SMILES for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde is CN1CCOc2cc(C=O)ccc21.
What is the InChIKey of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde?
The InChIKey is WJHBKMPLXRGBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-11-4-5-13-10-6-8(7-12)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde?
4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde has a molecular weight of 177.20 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde is sourced from PubChem (CID 2776404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).