N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C13H17NO5 — CID 157467849

IUPACN-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CNC(C)=O.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C4H7NO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-4(2)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3H,1H2,2H3,(H,5,6)
InChIKeyBURNUVZBCUAQLP-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.31
Rot. Bonds3

About N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 157467849) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound NameN-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID157467849
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC NameN-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESC=CNC(C)=O.CC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O4.C4H7NO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-4(2)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3H,1H2,2H3,(H,5,6)
InChIKeyBURNUVZBCUAQLP-UHFFFAOYSA-N
XLogP1.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 157467849) is N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is C=CNC(C)=O.CC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is BURNUVZBCUAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H7NO/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-3-5-4(2)6/h2-4H,5H2,1H3,(H,10,11)(H,12,13);3H,1H2,2H3,(H,5,6).
What are the key properties of N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenylacetamide;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 157467849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).