5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal

C15H19NO3 — CID 82255670

IUPAC5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
SMILESCC1Oc2ccc(CCCCC=O)cc2N(C)C1=O
InChIInChI=1S/C15H19NO3/c1-11-15(18)16(2)13-10-12(6-4-3-5-9-17)7-8-14(13)19-11/h7-11H,3-6H2,1-2H3
InChIKeyXWMKEJRZSRSZIN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.34
Rot. Bonds5

About 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal

5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal (PubChem CID 82255670) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal.

Molecular Properties

Compound Name5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
PubChem CID82255670
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
SMILESCC1Oc2ccc(CCCCC=O)cc2N(C)C1=O
InChIInChI=1S/C15H19NO3/c1-11-15(18)16(2)13-10-12(6-4-3-5-9-17)7-8-14(13)19-11/h7-11H,3-6H2,1-2H3
InChIKeyXWMKEJRZSRSZIN-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
CID 82501420
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]acetamide
CID 110783694
6-[2-(dimethylsulfamoylamino)ethyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine
CID 110790116
2,4-dimethyl-6-[(propan-2-ylamino)methyl]-1,4-benzoxazin-3-one
CID 82480298
N-[2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790097
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
CID 82479708
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
6-(4-aminobutyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339964
2-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110770696
2,4-dimethyl-6-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339601
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255672

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
The IUPAC name of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal (CID 82255670) is 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal.
What is the SMILES notation for 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
The canonical SMILES for 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal is CC1Oc2ccc(CCCCC=O)cc2N(C)C1=O.
What is the InChIKey of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
The InChIKey is XWMKEJRZSRSZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-15(18)16(2)13-10-12(6-4-3-5-9-17)7-8-14(13)19-11/h7-11H,3-6H2,1-2H3.
What are the key properties of 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal has a molecular weight of 261.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal is sourced from PubChem (CID 82255670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).