6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C10H9NO2 — CID 174516831

IUPAC6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC=N2
InChIInChI=1S/C10H9NO2/c1-7-2-3-9-8(4-7)10(5-12)13-6-11-9/h2-6,10H,1H3
InChIKeyGGEQNACYAXVQTJ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.93
Rot. Bonds1

About 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde

6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174516831) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174516831
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name6-methyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCc1ccc2c(c1)C(C=O)OC=N2
InChIInChI=1S/C10H9NO2/c1-7-2-3-9-8(4-7)10(5-12)13-6-11-9/h2-6,10H,1H3
InChIKeyGGEQNACYAXVQTJ-UHFFFAOYSA-N
XLogP1.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.93
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 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174516831) is 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1ccc2c(c1)C(C=O)OC=N2.
What is the InChIKey of 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is GGEQNACYAXVQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-2-3-9-8(4-7)10(5-12)13-6-11-9/h2-6,10H,1H3.
What are the key properties of 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde?
6-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 175.19 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174516831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).