2-cyano-1H-pyrimidine-2-carboxylic acid

C6H5N3O2 — CID 175166251

IUPAC2-cyano-1H-pyrimidine-2-carboxylic acid
SMILESN#CC1(C(=O)O)N=CC=CN1
InChIInChI=1S/C6H5N3O2/c7-4-6(5(10)11)8-2-1-3-9-6/h1-3,8H,(H,10,11)
InChIKeyOBKQMJCLVKFSJF-UHFFFAOYSA-N
MW151.12 g/mol
LogP-0.52
Rot. Bonds1

About 2-cyano-1H-pyrimidine-2-carboxylic acid

2-cyano-1H-pyrimidine-2-carboxylic acid (PubChem CID 175166251) has the molecular formula C6H5N3O2 and a molecular weight of 151.12 g/mol. Its IUPAC name is 2-cyano-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name2-cyano-1H-pyrimidine-2-carboxylic acid
PubChem CID175166251
Molecular FormulaC6H5N3O2
Molecular Weight151.12 g/mol
Exact Mass151.04
IUPAC Name2-cyano-1H-pyrimidine-2-carboxylic acid
SMILESN#CC1(C(=O)O)N=CC=CN1
InChIInChI=1S/C6H5N3O2/c7-4-6(5(10)11)8-2-1-3-9-6/h1-3,8H,(H,10,11)
InChIKeyOBKQMJCLVKFSJF-UHFFFAOYSA-N
XLogP-0.52
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 2-cyano-1H-pyrimidine-2-carboxylic acid (CID 175166251) is 2-cyano-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 2-cyano-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 2-cyano-1H-pyrimidine-2-carboxylic acid is N#CC1(C(=O)O)N=CC=CN1.
What is the InChIKey of 2-cyano-1H-pyrimidine-2-carboxylic acid?
The InChIKey is OBKQMJCLVKFSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O2/c7-4-6(5(10)11)8-2-1-3-9-6/h1-3,8H,(H,10,11).
What are the key properties of 2-cyano-1H-pyrimidine-2-carboxylic acid?
2-cyano-1H-pyrimidine-2-carboxylic acid has a molecular weight of 151.12 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 175166251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).