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

C14H17NO4 — CID 82156007

IUPAC2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OC(C)C(=O)N2C
InChIInChI=1S/C14H17NO4/c1-4-5-18-12-7-10(8-16)6-11-13(12)19-9(2)14(17)15(11)3/h6-9H,4-5H2,1-3H3
InChIKeyBXFNGFXWYDPNID-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.03
Rot. Bonds4

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

2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82156007) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
PubChem CID82156007
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OC(C)C(=O)N2C
InChIInChI=1S/C14H17NO4/c1-4-5-18-12-7-10(8-16)6-11-13(12)19-9(2)14(17)15(11)3/h6-9H,4-5H2,1-3H3
InChIKeyBXFNGFXWYDPNID-UHFFFAOYSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.03
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-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156032
4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
6-amino-8-ethyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82230967
3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154092
6-(hydroxymethyl)-8-methoxy-2,4-dimethyl-1,4-benzoxazin-3-one
CID 82155635
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155594
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde
CID 82155730

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde (CID 82156007) is 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde is CCCOc1cc(C=O)cc2c1OC(C)C(=O)N2C.
What is the InChIKey of 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is BXFNGFXWYDPNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-5-18-12-7-10(8-16)6-11-13(12)19-9(2)14(17)15(11)3/h6-9H,4-5H2,1-3H3.
What are the key properties of 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 263.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82156007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).