2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid

C7H9NO4 — CID 87075928

IUPAC2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid
SMILESCC(=O)CC(C#N)(CO)C(=O)O
InChIInChI=1S/C7H9NO4/c1-5(10)2-7(3-8,4-9)6(11)12/h9H,2,4H2,1H3,(H,11,12)
InChIKeyPGNQQQKVWQGLRA-UHFFFAOYSA-N
MW171.15 g/mol
LogP-0.45
Rot. Bonds4

About 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid

2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid (PubChem CID 87075928) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid
PubChem CID87075928
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid
SMILESCC(=O)CC(C#N)(CO)C(=O)O
InChIInChI=1S/C7H9NO4/c1-5(10)2-7(3-8,4-9)6(11)12/h9H,2,4H2,1H3,(H,11,12)
InChIKeyPGNQQQKVWQGLRA-UHFFFAOYSA-N
XLogP-0.45
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid?
The IUPAC name of 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid (CID 87075928) is 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid.
What is the SMILES notation for 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid?
The canonical SMILES for 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid is CC(=O)CC(C#N)(CO)C(=O)O.
What is the InChIKey of 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid?
The InChIKey is PGNQQQKVWQGLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-5(10)2-7(3-8,4-9)6(11)12/h9H,2,4H2,1H3,(H,11,12).
What are the key properties of 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid?
2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid has a molecular weight of 171.15 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(hydroxymethyl)-4-oxopentanoic acid is sourced from PubChem (CID 87075928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).