1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

C7H6N2O3 — CID 83815889

IUPAC1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESN#CCN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C7H6N2O3/c8-1-2-9-4-5(7(11)12)3-6(9)10/h4H,2-3H2,(H,11,12)
InChIKeyVHTMTHFEAWFRLD-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.29
Rot. Bonds2

About 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid

1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (PubChem CID 83815889) has the molecular formula C7H6N2O3 and a molecular weight of 166.14 g/mol. Its IUPAC name is 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
PubChem CID83815889
Molecular FormulaC7H6N2O3
Molecular Weight166.14 g/mol
Exact Mass166.04
IUPAC Name1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid
SMILESN#CCN1C=C(C(=O)O)CC1=O
InChIInChI=1S/C7H6N2O3/c8-1-2-9-4-5(7(11)12)3-6(9)10/h4H,2-3H2,(H,11,12)
InChIKeyVHTMTHFEAWFRLD-UHFFFAOYSA-N
XLogP-0.29
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid (CID 83815889) is 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is N#CCN1C=C(C(=O)O)CC1=O.
What is the InChIKey of 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
The InChIKey is VHTMTHFEAWFRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O3/c8-1-2-9-4-5(7(11)12)3-6(9)10/h4H,2-3H2,(H,11,12).
What are the key properties of 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid?
1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid has a molecular weight of 166.14 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-2-oxo-3H-pyrrole-4-carboxylic acid is sourced from PubChem (CID 83815889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).