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

C15H19NO3 — CID 82255672

IUPAC5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
SMILESCCN1C(=O)COc2ccc(CCCCC=O)cc21
InChIInChI=1S/C15H19NO3/c1-2-16-13-10-12(6-4-3-5-9-17)7-8-14(13)19-11-15(16)18/h7-10H,2-6,11H2,1H3
InChIKeyNFONHTHMHUDHMG-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.34
Rot. Bonds6

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

5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal (PubChem CID 82255672) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal.

Molecular Properties

Compound Name5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
PubChem CID82255672
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
SMILESCCN1C(=O)COc2ccc(CCCCC=O)cc21
InChIInChI=1S/C15H19NO3/c1-2-16-13-10-12(6-4-3-5-9-17)7-8-14(13)19-11-15(16)18/h7-10H,2-6,11H2,1H3
InChIKeyNFONHTHMHUDHMG-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one
CID 82262109
6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
CID 82351978
4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 82255594
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255670
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
3-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1H-pyrazole-5-carbaldehyde
CID 84761480

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
The IUPAC name of 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal (CID 82255672) is 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal.
What is the SMILES notation for 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
The canonical SMILES for 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal is CCN1C(=O)COc2ccc(CCCCC=O)cc21.
What is the InChIKey of 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
The InChIKey is NFONHTHMHUDHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-16-13-10-12(6-4-3-5-9-17)7-8-14(13)19-11-15(16)18/h7-10H,2-6,11H2,1H3.
What are the key properties of 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal?
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal has a molecular weight of 261.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal is sourced from PubChem (CID 82255672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).