4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione

C17H12ClNO5 — CID 3241054

IUPAC4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3cccc(Cl)c3C(=O)OC21
InChIInChI=1S/C17H12ClNO5/c1-22-11-7-6-8-12(14(11)23-2)15(20)19-10-5-3-4-9(18)13(10)17(21)24-16(8)19/h3-7,16H,1-2H3
InChIKeyHXPKVYAUWDJCRD-UHFFFAOYSA-N
MW345.74 g/mol
LogP3.19
Rot. Bonds2

About 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione

4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione (PubChem CID 3241054) has the molecular formula C17H12ClNO5 and a molecular weight of 345.74 g/mol. Its IUPAC name is 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione.

Molecular Properties

Compound Name4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione
PubChem CID3241054
Molecular FormulaC17H12ClNO5
Molecular Weight345.74 g/mol
Exact Mass345.04
IUPAC Name4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3cccc(Cl)c3C(=O)OC21
InChIInChI=1S/C17H12ClNO5/c1-22-11-7-6-8-12(14(11)23-2)15(20)19-10-5-3-4-9(18)13(10)17(21)24-16(8)19/h3-7,16H,1-2H3
InChIKeyHXPKVYAUWDJCRD-UHFFFAOYSA-N
XLogP3.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione?
The IUPAC name of 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione (CID 3241054) is 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione.
What is the SMILES notation for 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione?
The canonical SMILES for 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione is COc1ccc2c(c1OC)C(=O)N1c3cccc(Cl)c3C(=O)OC21.
What is the InChIKey of 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione?
The InChIKey is HXPKVYAUWDJCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO5/c1-22-11-7-6-8-12(14(11)23-2)15(20)19-10-5-3-4-9(18)13(10)17(21)24-16(8)19/h3-7,16H,1-2H3.
What are the key properties of 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione?
4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione has a molecular weight of 345.74 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9,10-dimethoxy-6aH-isoindolo[2,3-a][3,1]benzoxazine-5,11-dione is sourced from PubChem (CID 3241054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).