dimethyl 4-acetamidobenzene-1,3-dicarboxylate

C12H13NO5 — CID 2802943

IUPACdimethyl 4-acetamidobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(NC(C)=O)c(C(=O)OC)c1
InChIInChI=1S/C12H13NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h4-6H,1-3H3,(H,13,14)
InChIKeyAHXVBCYCPXILLV-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.22
Rot. Bonds3

About dimethyl 4-acetamidobenzene-1,3-dicarboxylate

dimethyl 4-acetamidobenzene-1,3-dicarboxylate (PubChem CID 2802943) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is dimethyl 4-acetamidobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-acetamidobenzene-1,3-dicarboxylate
PubChem CID2802943
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namedimethyl 4-acetamidobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(NC(C)=O)c(C(=O)OC)c1
InChIInChI=1S/C12H13NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h4-6H,1-3H3,(H,13,14)
InChIKeyAHXVBCYCPXILLV-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

methyl 2-acetamido-5-fluorobenzoate
CID 60786102
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
dimethyl 4-acetylbenzene-1,3-dicarboxylate
CID 69333095
methyl 3-acetamido-4-propan-2-ylbenzoate
CID 100666592
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 2-acetamido-4-(hydrazinecarbonyl)benzoate
CID 67050072
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
methyl 3-acetyl-4-methoxybenzoate
CID 10798398
ethane;4-methoxycarbonylphthalic acid
CID 143938031
dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
methyl 2-acetamido-4-chlorobenzoate
CID 2800203

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetamidobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-acetamidobenzene-1,3-dicarboxylate (CID 2802943) is dimethyl 4-acetamidobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-acetamidobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-acetamidobenzene-1,3-dicarboxylate is COC(=O)c1ccc(NC(C)=O)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-acetamidobenzene-1,3-dicarboxylate?
The InChIKey is AHXVBCYCPXILLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(14)13-10-5-4-8(11(15)17-2)6-9(10)12(16)18-3/h4-6H,1-3H3,(H,13,14).
What are the key properties of dimethyl 4-acetamidobenzene-1,3-dicarboxylate?
dimethyl 4-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 4-acetamidobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2802943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).