7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione

C18H22ClNO3 — CID 46223375

IUPAC7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione
SMILESCCCCCCC1CC2(C)OC(=O)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C18H22ClNO3/c1-3-4-5-6-7-12-11-18(2)20(16(12)21)15-9-8-13(19)10-14(15)17(22)23-18/h8-10,12H,3-7,11H2,1-2H3
InChIKeyUKWPJGZWADAJMR-UHFFFAOYSA-N
MW335.83 g/mol
LogP4.55
Rot. Bonds5

About 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione

7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione (PubChem CID 46223375) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione.

Molecular Properties

Compound Name7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione
PubChem CID46223375
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione
SMILESCCCCCCC1CC2(C)OC(=O)c3cc(Cl)ccc3N2C1=O
InChIInChI=1S/C18H22ClNO3/c1-3-4-5-6-7-12-11-18(2)20(16(12)21)15-9-8-13(19)10-14(15)17(22)23-18/h8-10,12H,3-7,11H2,1-2H3
InChIKeyUKWPJGZWADAJMR-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione?
The IUPAC name of 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione (CID 46223375) is 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione.
What is the SMILES notation for 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione?
The canonical SMILES for 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione is CCCCCCC1CC2(C)OC(=O)c3cc(Cl)ccc3N2C1=O.
What is the InChIKey of 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione?
The InChIKey is UKWPJGZWADAJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-3-4-5-6-7-12-11-18(2)20(16(12)21)15-9-8-13(19)10-14(15)17(22)23-18/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione?
7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione has a molecular weight of 335.83 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-hexyl-3a-methyl-2,3-dihydropyrrolo[1,2-a][3,1]benzoxazine-1,5-dione is sourced from PubChem (CID 46223375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).