(2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one

C11H12ClNO3 — CID 92935743

IUPAC(2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one
SMILESCCC[C@@H]1Oc2c(Cl)cccc2N(O)C1=O
InChIInChI=1S/C11H12ClNO3/c1-2-4-9-11(14)13(15)8-6-3-5-7(12)10(8)16-9/h3,5-6,9,15H,2,4H2,1H3/t9-/m0/s1
InChIKeyHHXMHPDCNKKZJA-VIFPVBQESA-N
MW241.67 g/mol
LogP2.62
Rot. Bonds2

About (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one

(2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one (PubChem CID 92935743) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one
PubChem CID92935743
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one
SMILESCCC[C@@H]1Oc2c(Cl)cccc2N(O)C1=O
InChIInChI=1S/C11H12ClNO3/c1-2-4-9-11(14)13(15)8-6-3-5-7(12)10(8)16-9/h3,5-6,9,15H,2,4H2,1H3/t9-/m0/s1
InChIKeyHHXMHPDCNKKZJA-VIFPVBQESA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one (CID 92935743) is (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one is CCC[C@@H]1Oc2c(Cl)cccc2N(O)C1=O.
What is the InChIKey of (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one?
The InChIKey is HHXMHPDCNKKZJA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-2-4-9-11(14)13(15)8-6-3-5-7(12)10(8)16-9/h3,5-6,9,15H,2,4H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one?
(2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one has a molecular weight of 241.67 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-chloro-4-hydroxy-2-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 92935743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).