2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid

C12H13NO4 — CID 82025526

IUPAC2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
SMILESCc1ccc2c(c1)N(C)C(=O)C(CC(=O)O)O2
InChIInChI=1S/C12H13NO4/c1-7-3-4-9-8(5-7)13(2)12(16)10(17-9)6-11(14)15/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyNRMJZSRFYUYUAH-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.19
Rot. Bonds2

About 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid

2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 82025526) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
PubChem CID82025526
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
SMILESCc1ccc2c(c1)N(C)C(=O)C(CC(=O)O)O2
InChIInChI=1S/C12H13NO4/c1-7-3-4-9-8(5-7)13(2)12(16)10(17-9)6-11(14)15/h3-5,10H,6H2,1-2H3,(H,14,15)
InChIKeyNRMJZSRFYUYUAH-UHFFFAOYSA-N
XLogP1.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025800
2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025780
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 110383322
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 15292328
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
CID 82354975
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
2-[(2-ethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229238
6-acetyl-2-butyl-4-methyl-1,4-benzoxazin-3-one
CID 11507201

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid (CID 82025526) is 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid is Cc1ccc2c(c1)N(C)C(=O)C(CC(=O)O)O2.
What is the InChIKey of 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is NRMJZSRFYUYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7-3-4-9-8(5-7)13(2)12(16)10(17-9)6-11(14)15/h3-5,10H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid?
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 82025526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).