8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde

C15H19NO4 — CID 82155652

IUPAC8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
SMILESCCCN1C(=O)C(C)(C)Oc2c(OC)cc(C=O)cc21
InChIInChI=1S/C15H19NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h7-9H,5-6H2,1-4H3
InChIKeyLSXJQLBGPJDSOK-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.42
Rot. Bonds4

About 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde

8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82155652) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
PubChem CID82155652
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
SMILESCCCN1C(=O)C(C)(C)Oc2c(OC)cc(C=O)cc21
InChIInChI=1S/C15H19NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h7-9H,5-6H2,1-4H3
InChIKeyLSXJQLBGPJDSOK-UHFFFAOYSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82155665
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82155674
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82155677
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
8-methoxy-2,2-dimethylchromene-6-carbaldehyde
CID 13248419
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde (CID 82155652) is 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde is CCCN1C(=O)C(C)(C)Oc2c(OC)cc(C=O)cc21.
What is the InChIKey of 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is LSXJQLBGPJDSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h7-9H,5-6H2,1-4H3.
What are the key properties of 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 277.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82155652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).