2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde

C11H13NO3 — CID 177234520

IUPAC2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1CC2=C(C=C1C=O)NC(=O)C(C)O2
InChIInChI=1S/C11H13NO3/c1-6-3-10-9(4-8(6)5-13)12-11(14)7(2)15-10/h4-7H,3H2,1-2H3,(H,12,14)
InChIKeyAHJSRGANKDUMMV-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.90
Rot. Bonds1

About 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde

2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 177234520) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID177234520
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1CC2=C(C=C1C=O)NC(=O)C(C)O2
InChIInChI=1S/C11H13NO3/c1-6-3-10-9(4-8(6)5-13)12-11(14)7(2)15-10/h4-7H,3H2,1-2H3,(H,12,14)
InChIKeyAHJSRGANKDUMMV-UHFFFAOYSA-N
XLogP0.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
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 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde (CID 177234520) is 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde is CC1CC2=C(C=C1C=O)NC(=O)C(C)O2.
What is the InChIKey of 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is AHJSRGANKDUMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-6-3-10-9(4-8(6)5-13)12-11(14)7(2)15-10/h4-7H,3H2,1-2H3,(H,12,14).
What are the key properties of 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde?
2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 207.23 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-oxo-7,8-dihydro-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 177234520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).