8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde

C15H17NO5 — CID 82155661

IUPAC8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2CC(C)=O
InChIInChI=1S/C15H17NO5/c1-9(18)7-16-11-5-10(8-17)6-12(20-4)13(11)21-15(2,3)14(16)19/h5-6,8H,7H2,1-4H3
InChIKeyXCMMKYACAKZLJP-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.60
Rot. Bonds4

About 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde

8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82155661) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
PubChem CID82155661
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2CC(C)=O
InChIInChI=1S/C15H17NO5/c1-9(18)7-16-11-5-10(8-17)6-12(20-4)13(11)21-15(2,3)14(16)19/h5-6,8H,7H2,1-4H3
InChIKeyXCMMKYACAKZLJP-UHFFFAOYSA-N
XLogP1.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82155665
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82155674
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82155677
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
4,6-dimethoxy-1-(2-oxopropyl)indole-2,3-dione
CID 12581011
8-methoxy-2,2-dimethylchromene-6-carbaldehyde
CID 13248419
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde (CID 82155661) is 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OC(C)(C)C(=O)N2CC(C)=O.
What is the InChIKey of 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is XCMMKYACAKZLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9(18)7-16-11-5-10(8-17)6-12(20-4)13(11)21-15(2,3)14(16)19/h5-6,8H,7H2,1-4H3.
What are the key properties of 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde?
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 291.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82155661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).