acetonitrile;pyrimidine-5-carboxylic acid

C7H7N3O2 — CID 174645465

IUPACacetonitrile;pyrimidine-5-carboxylic acid
SMILESCC#N.O=C(O)c1cncnc1
InChIInChI=1S/C5H4N2O2.C2H3N/c8-5(9)4-1-6-3-7-2-4;1-2-3/h1-3H,(H,8,9);1H3
InChIKeyCXGZVQJMABMPQY-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.70
Rot. Bonds1

About acetonitrile;pyrimidine-5-carboxylic acid

acetonitrile;pyrimidine-5-carboxylic acid (PubChem CID 174645465) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is acetonitrile;pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Nameacetonitrile;pyrimidine-5-carboxylic acid
PubChem CID174645465
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Nameacetonitrile;pyrimidine-5-carboxylic acid
SMILESCC#N.O=C(O)c1cncnc1
InChIInChI=1S/C5H4N2O2.C2H3N/c8-5(9)4-1-6-3-7-2-4;1-2-3/h1-3H,(H,8,9);1H3
InChIKeyCXGZVQJMABMPQY-UHFFFAOYSA-N
XLogP0.70
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;pyrimidine-5-carboxylic acid?
The IUPAC name of acetonitrile;pyrimidine-5-carboxylic acid (CID 174645465) is acetonitrile;pyrimidine-5-carboxylic acid.
What is the SMILES notation for acetonitrile;pyrimidine-5-carboxylic acid?
The canonical SMILES for acetonitrile;pyrimidine-5-carboxylic acid is CC#N.O=C(O)c1cncnc1.
What is the InChIKey of acetonitrile;pyrimidine-5-carboxylic acid?
The InChIKey is CXGZVQJMABMPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2.C2H3N/c8-5(9)4-1-6-3-7-2-4;1-2-3/h1-3H,(H,8,9);1H3.
What are the key properties of acetonitrile;pyrimidine-5-carboxylic acid?
acetonitrile;pyrimidine-5-carboxylic acid has a molecular weight of 165.15 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;pyrimidine-5-carboxylic acid is sourced from PubChem (CID 174645465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).