2-acetamidoacetic acid;1,2,3-trimethylbenzene

C13H19NO3 — CID 67885063

IUPAC2-acetamidoacetic acid;1,2,3-trimethylbenzene
SMILESCC(=O)NCC(=O)O.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C4H7NO3/c1-7-5-4-6-8(2)9(7)3;1-3(6)5-2-4(7)8/h4-6H,1-3H3;2H2,1H3,(H,5,6)(H,7,8)
InChIKeyVGELEYRWPYFQMB-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.82
Rot. Bonds2

About 2-acetamidoacetic acid;1,2,3-trimethylbenzene

2-acetamidoacetic acid;1,2,3-trimethylbenzene (PubChem CID 67885063) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-acetamidoacetic acid;1,2,3-trimethylbenzene.

Molecular Properties

Compound Name2-acetamidoacetic acid;1,2,3-trimethylbenzene
PubChem CID67885063
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-acetamidoacetic acid;1,2,3-trimethylbenzene
SMILESCC(=O)NCC(=O)O.Cc1cccc(C)c1C
InChIInChI=1S/C9H12.C4H7NO3/c1-7-5-4-6-8(2)9(7)3;1-3(6)5-2-4(7)8/h4-6H,1-3H3;2H2,1H3,(H,5,6)(H,7,8)
InChIKeyVGELEYRWPYFQMB-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(2-acetamidoacetic acid);copper;trihydrate
CID 57404078
benzene;1,2,3-trimethylbenzene
CID 159605245
(3S)-3-acetamido-3-(2,3-dimethylphenyl)propanoic acid
CID 78947603
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
2-acetamidoacetic acid;dihydroxy(oxo)phosphanium
CID 87990829
acetamide;2-acetamidoacetic acid;acetic acid
CID 172851562
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
2-acetamido-2-ethylbutanoic acid;1,2,3-trimethylbenzene
CID 67885235
2-acetamidoacetamide;ethane;toluene
CID 145152417
2-acetamidoacetic acid;(4-methylphenyl)-(1-methylpyrrol-2-yl)methanone
CID 86740698
2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
CID 82042572
2-acetamido-N-(2,6-difluorophenyl)acetamide
CID 110687110

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;1,2,3-trimethylbenzene?
The IUPAC name of 2-acetamidoacetic acid;1,2,3-trimethylbenzene (CID 67885063) is 2-acetamidoacetic acid;1,2,3-trimethylbenzene.
What is the SMILES notation for 2-acetamidoacetic acid;1,2,3-trimethylbenzene?
The canonical SMILES for 2-acetamidoacetic acid;1,2,3-trimethylbenzene is CC(=O)NCC(=O)O.Cc1cccc(C)c1C.
What is the InChIKey of 2-acetamidoacetic acid;1,2,3-trimethylbenzene?
The InChIKey is VGELEYRWPYFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C4H7NO3/c1-7-5-4-6-8(2)9(7)3;1-3(6)5-2-4(7)8/h4-6H,1-3H3;2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-acetamidoacetic acid;1,2,3-trimethylbenzene?
2-acetamidoacetic acid;1,2,3-trimethylbenzene has a molecular weight of 237.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;1,2,3-trimethylbenzene is sourced from PubChem (CID 67885063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).