2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde

C15H19NO4 — CID 82156054

IUPAC2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2C
InChIInChI=1S/C15H19NO4/c1-5-6-19-12-8-10(9-17)7-11-13(12)20-15(2,3)14(18)16(11)4/h7-9H,5-6H2,1-4H3
InChIKeyRJYTWBHKYMPLDJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.42
Rot. Bonds4

About 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde

2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82156054) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
PubChem CID82156054
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2C
InChIInChI=1S/C15H19NO4/c1-5-6-19-12-8-10(9-17)7-11-13(12)20-15(2,3)14(18)16(11)4/h7-9H,5-6H2,1-4H3
InChIKeyRJYTWBHKYMPLDJ-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

2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156007
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
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
3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154092
2,2,4-trimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 115031198
2-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013
2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156032

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde (CID 82156054) is 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde is CCCOc1cc(C=O)cc2c1OC(C)(C)C(=O)N2C.
What is the InChIKey of 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is RJYTWBHKYMPLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-5-6-19-12-8-10(9-17)7-11-13(12)20-15(2,3)14(18)16(11)4/h7-9H,5-6H2,1-4H3.
What are the key properties of 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
2,2,4-trimethyl-3-oxo-8-propoxy-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 2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82156054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).