1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione

C24H17NO6 — CID 158268978

IUPAC1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)O1.O=c1oc(=O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C15H11NO3.C9H6O3/c17-14-12-8-4-5-9-13(12)16(15(18)19-14)10-11-6-2-1-3-7-11;10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-9H,10H2;1-4H,5H2
InChIKeyGIUJZCJMCDULRK-UHFFFAOYSA-N
MW415.40 g/mol
LogP2.93
Rot. Bonds2

About 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione

1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione (PubChem CID 158268978) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione.

Molecular Properties

Compound Name1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
PubChem CID158268978
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)O1.O=c1oc(=O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C15H11NO3.C9H6O3/c17-14-12-8-4-5-9-13(12)16(15(18)19-14)10-11-6-2-1-3-7-11;10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-9H,10H2;1-4H,5H2
InChIKeyGIUJZCJMCDULRK-UHFFFAOYSA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
CID 159366449
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
1-[(4-chlorophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 771877
1-[(4-iodophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 65489350
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 58989817
3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 141139474
1-[(6-oxo-1H-pyridin-3-yl)methyl]-3,1-benzoxazine-2,4-dione
CID 58989914
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]pyridine-2-carboxamide
CID 87500697
1-but-2-enyl-3,1-benzoxazine-2,4-dione
CID 78925095
1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione
CID 86604806
1-benzylthieno[3,2-d][1,3]oxazine-2,4-dione
CID 11821306
9-(9H-fluoren-3-ylmethyl)carbazole
CID 71232525

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
The IUPAC name of 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione (CID 158268978) is 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione.
What is the SMILES notation for 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
The canonical SMILES for 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione is O=C1Cc2ccccc2C(=O)O1.O=c1oc(=O)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
The InChIKey is GIUJZCJMCDULRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3.C9H6O3/c17-14-12-8-4-5-9-13(12)16(15(18)19-14)10-11-6-2-1-3-7-11;10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-9H,10H2;1-4H,5H2.
What are the key properties of 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione?
1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione has a molecular weight of 415.40 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione is sourced from PubChem (CID 158268978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).