2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid

C10H8ClNO4 — CID 40507985

IUPAC2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C10H8ClNO4/c11-5-1-2-7-6(3-5)12-10(15)8(16-7)4-9(13)14/h1-3,8H,4H2,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKeyMOZBBVBSBDWULD-MRVPVSSYSA-N
MW241.63 g/mol
LogP1.51
Rot. Bonds2

About 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid

2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 40507985) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
PubChem CID40507985
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)C[C@H]1Oc2ccc(Cl)cc2NC1=O
InChIInChI=1S/C10H8ClNO4/c11-5-1-2-7-6(3-5)12-10(15)8(16-7)4-9(13)14/h1-3,8H,4H2,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKeyMOZBBVBSBDWULD-MRVPVSSYSA-N
XLogP1.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid (CID 40507985) is 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid is O=C(O)C[C@H]1Oc2ccc(Cl)cc2NC1=O.
What is the InChIKey of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is MOZBBVBSBDWULD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c11-5-1-2-7-6(3-5)12-10(15)8(16-7)4-9(13)14/h1-3,8H,4H2,(H,12,15)(H,13,14)/t8-/m1/s1.
What are the key properties of 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid?
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 241.63 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 40507985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).