6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one

C11H13ClN2O2 — CID 82231889

IUPAC6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2c(Cl)cc(N)cc2NC1=O
InChIInChI=1S/C11H13ClN2O2/c1-5(2)9-11(15)14-8-4-6(13)3-7(12)10(8)16-9/h3-5,9H,13H2,1-2H3,(H,14,15)
InChIKeyLHYHSGJEIPEOFY-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.28
Rot. Bonds1

About 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one

6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82231889) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID82231889
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2c(Cl)cc(N)cc2NC1=O
InChIInChI=1S/C11H13ClN2O2/c1-5(2)9-11(15)14-8-4-6(13)3-7(12)10(8)16-9/h3-5,9H,13H2,1-2H3,(H,14,15)
InChIKeyLHYHSGJEIPEOFY-UHFFFAOYSA-N
XLogP2.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 82231889) is 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one is CC(C)C1Oc2c(Cl)cc(N)cc2NC1=O.
What is the InChIKey of 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is LHYHSGJEIPEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-5(2)9-11(15)14-8-4-6(13)3-7(12)10(8)16-9/h3-5,9H,13H2,1-2H3,(H,14,15).
What are the key properties of 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 240.69 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-chloro-2-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82231889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).