3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde

C12H13NO4 — CID 82154092

IUPAC3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OCC(=O)N2
InChIInChI=1S/C12H13NO4/c1-2-3-16-10-5-8(6-14)4-9-12(10)17-7-11(15)13-9/h4-6H,2-3,7H2,1H3,(H,13,15)
InChIKeyJXMHZESATJSKJO-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.62
Rot. Bonds4

About 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde

3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82154092) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID82154092
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OCC(=O)N2
InChIInChI=1S/C12H13NO4/c1-2-3-16-10-5-8(6-14)4-9-12(10)17-7-11(15)13-9/h4-6H,2-3,7H2,1H3,(H,13,15)
InChIKeyJXMHZESATJSKJO-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156007
6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
CID 131059533
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156032
6-ethenyl-8-fluoro-4H-1,4-benzoxazin-3-one
CID 69375022
2-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013
3-oxo-N-(2-propoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 16615861
6-[2-(2-methoxyphenyl)ethenyl]-8-methyl-4H-1,4-benzoxazin-3-one
CID 68978531
4-methyl-3-(4-propoxyphenoxy)benzaldehyde
CID 105405469
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909

Frequently Asked Questions

What is the IUPAC name of 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde (CID 82154092) is 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde is CCCOc1cc(C=O)cc2c1OCC(=O)N2.
What is the InChIKey of 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is JXMHZESATJSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-3-16-10-5-8(6-14)4-9-12(10)17-7-11(15)13-9/h4-6H,2-3,7H2,1H3,(H,13,15).
What are the key properties of 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde?
3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 235.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82154092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).