1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid

C8H12N2O4 — CID 70576916

IUPAC1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(N)=O)C1(C(N)=O)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-7(2)3(4(9)11)8(7,5(10)12)6(13)14/h3H,1-2H3,(H2,9,11)(H2,10,12)(H,13,14)
InChIKeyOURXYVGCQBNSBV-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.32
Rot. Bonds3

About 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid

1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70576916) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70576916
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(N)=O)C1(C(N)=O)C(=O)O
InChIInChI=1S/C8H12N2O4/c1-7(2)3(4(9)11)8(7,5(10)12)6(13)14/h3H,1-2H3,(H2,9,11)(H2,10,12)(H,13,14)
InChIKeyOURXYVGCQBNSBV-UHFFFAOYSA-N
XLogP-1.32
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70576916) is 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(N)=O)C1(C(N)=O)C(=O)O.
What is the InChIKey of 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OURXYVGCQBNSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-7(2)3(4(9)11)8(7,5(10)12)6(13)14/h3H,1-2H3,(H2,9,11)(H2,10,12)(H,13,14).
What are the key properties of 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid?
1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicarbamoyl-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70576916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).