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

C15H15NO4 — CID 82155665

IUPAC8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
SMILESC#CCN1C(=O)C(C)(C)Oc2c(OC)cc(C=O)cc21
InChIInChI=1S/C15H15NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h1,7-9H,6H2,2-4H3
InChIKeyGTNLWVJTZNBFMC-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.64
Rot. Bonds3

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

8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82155665) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
PubChem CID82155665
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
SMILESC#CCN1C(=O)C(C)(C)Oc2c(OC)cc(C=O)cc21
InChIInChI=1S/C15H15NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h1,7-9H,6H2,2-4H3
InChIKeyGTNLWVJTZNBFMC-UHFFFAOYSA-N
XLogP1.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
2-[6-(hydroxymethyl)-8-methoxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82155677
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
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
2-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
8-methoxy-2,2-dimethylchromene-6-carbaldehyde
CID 13248419
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde (CID 82155665) is 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde is C#CCN1C(=O)C(C)(C)Oc2c(OC)cc(C=O)cc21.
What is the InChIKey of 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is GTNLWVJTZNBFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-5-6-16-11-7-10(9-17)8-12(19-4)13(11)20-15(2,3)14(16)18/h1,7-9H,6H2,2-4H3.
What are the key properties of 8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 273.29 g/mol, XLogP of 1.64, 3 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-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82155665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).