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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Related Compounds

2-(6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl)-N-(1-phenylethyl)acetamide
CID 20881750
2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68919181
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769952
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70009459
2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid
CID 82025803
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025813
(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9183407
(2S)-3-[2-(carboxymethyl)-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 20582997
2-[(2R)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-methylphenyl)acetamide
CID 51409612
1-(4-chlorophenyl)-3-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]thiourea
CID 9317377
3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338566

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).