dimethyl 5-acetamidobenzene-1,3-dicarboxylate

C12H13NO5 — CID 610627

IUPACdimethyl 5-acetamidobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C12H13NO5/c1-7(14)13-10-5-8(11(15)17-2)4-9(6-10)12(16)18-3/h4-6H,1-3H3,(H,13,14)
InChIKeyZEQSOHDAWLNLKS-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.22
Rot. Bonds3

About dimethyl 5-acetamidobenzene-1,3-dicarboxylate

dimethyl 5-acetamidobenzene-1,3-dicarboxylate (PubChem CID 610627) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is dimethyl 5-acetamidobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-acetamidobenzene-1,3-dicarboxylate
PubChem CID610627
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namedimethyl 5-acetamidobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(C)=O)cc(C(=O)OC)c1
InChIInChI=1S/C12H13NO5/c1-7(14)13-10-5-8(11(15)17-2)4-9(6-10)12(16)18-3/h4-6H,1-3H3,(H,13,14)
InChIKeyZEQSOHDAWLNLKS-UHFFFAOYSA-N
XLogP1.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
methyl 3-acetamido-5-hydroxysulfonothioylbenzoate
CID 20627110
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
CID 20627109
CID 20627109
(2-methoxy-2-oxoethyl) 3,5-diacetamidobenzoate
CID 30036322
4-[3,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 771032
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
N-(3,5-diacetamidophenyl)acetamide
CID 12731559
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
methyl 3-[(4-acetamidophenyl)carbamoyl]benzoate
CID 17175145

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-acetamidobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-acetamidobenzene-1,3-dicarboxylate (CID 610627) is dimethyl 5-acetamidobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-acetamidobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-acetamidobenzene-1,3-dicarboxylate is COC(=O)c1cc(NC(C)=O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-acetamidobenzene-1,3-dicarboxylate?
The InChIKey is ZEQSOHDAWLNLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(14)13-10-5-8(11(15)17-2)4-9(6-10)12(16)18-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of dimethyl 5-acetamidobenzene-1,3-dicarboxylate?
dimethyl 5-acetamidobenzene-1,3-dicarboxylate has a molecular weight of 251.24 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-acetamidobenzene-1,3-dicarboxylate is sourced from PubChem (CID 610627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).