2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione

C19H16N2O4 — CID 110729541

IUPAC2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCC1COc2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O4/c1-12-11-25-16-9-5-4-8-15(16)21(12)17(22)10-20-18(23)13-6-2-3-7-14(13)19(20)24/h2-9,12H,10-11H2,1H3
InChIKeyTVQCMCAURKPCKV-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.10
Rot. Bonds2

About 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 110729541) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID110729541
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCC1COc2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O4/c1-12-11-25-16-9-5-4-8-15(16)21(12)17(22)10-20-18(23)13-6-2-3-7-14(13)19(20)24/h2-9,12H,10-11H2,1H3
InChIKeyTVQCMCAURKPCKV-UHFFFAOYSA-N
XLogP2.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
CID 96519804
(3R)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318937
(3S)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318935
(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318938
2-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2932548
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
CID 71987117
2-(3-fluorophenoxy)-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110729565
(4-ethylthiadiazol-5-yl)-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
CID 95898926
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2338135
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione (CID 110729541) is 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione is CC1COc2ccccc2N1C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is TVQCMCAURKPCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-12-11-25-16-9-5-4-8-15(16)21(12)17(22)10-20-18(23)13-6-2-3-7-14(13)19(20)24/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 336.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 110729541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).