2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid

C6H6N2O3 — CID 66771129

IUPAC2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1C(=O)O
InChIInChI=1S/C6H6N2O3/c7-2-6(5(8)11)1-3(6)4(9)10/h3H,1H2,(H2,8,11)(H,9,10)
InChIKeyLPGLDUSCKPZHPJ-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.91
Rot. Bonds2

About 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid

2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid (PubChem CID 66771129) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid
PubChem CID66771129
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Name2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1C(=O)O
InChIInChI=1S/C6H6N2O3/c7-2-6(5(8)11)1-3(6)4(9)10/h3H,1H2,(H2,8,11)(H,9,10)
InChIKeyLPGLDUSCKPZHPJ-UHFFFAOYSA-N
XLogP-0.91
TPSA104.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid?
The IUPAC name of 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid (CID 66771129) is 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid?
The canonical SMILES for 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid is N#CC1(C(N)=O)CC1C(=O)O.
What is the InChIKey of 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid?
The InChIKey is LPGLDUSCKPZHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3/c7-2-6(5(8)11)1-3(6)4(9)10/h3H,1H2,(H2,8,11)(H,9,10).
What are the key properties of 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid?
2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-2-cyanocyclopropane-1-carboxylic acid is sourced from PubChem (CID 66771129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).