2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid

C8H10N4O3 — CID 130363740

IUPAC2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid
SMILESCC(C(C#N)C(N)=O)C(N)(C#N)C(=O)O
InChIInChI=1S/C8H10N4O3/c1-4(5(2-9)6(11)13)8(12,3-10)7(14)15/h4-5H,12H2,1H3,(H2,11,13)(H,14,15)
InChIKeyCGIMJEUQGQSRNS-UHFFFAOYSA-N
MW210.19 g/mol
LogP-1.45
Rot. Bonds4

About 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid

2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid (PubChem CID 130363740) has the molecular formula C8H10N4O3 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid
PubChem CID130363740
Molecular FormulaC8H10N4O3
Molecular Weight210.19 g/mol
Exact Mass210.08
IUPAC Name2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid
SMILESCC(C(C#N)C(N)=O)C(N)(C#N)C(=O)O
InChIInChI=1S/C8H10N4O3/c1-4(5(2-9)6(11)13)8(12,3-10)7(14)15/h4-5H,12H2,1H3,(H2,11,13)(H,14,15)
InChIKeyCGIMJEUQGQSRNS-UHFFFAOYSA-N
XLogP-1.45
TPSA153.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid?
The IUPAC name of 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid (CID 130363740) is 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid is CC(C(C#N)C(N)=O)C(N)(C#N)C(=O)O.
What is the InChIKey of 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid?
The InChIKey is CGIMJEUQGQSRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O3/c1-4(5(2-9)6(11)13)8(12,3-10)7(14)15/h4-5H,12H2,1H3,(H2,11,13)(H,14,15).
What are the key properties of 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid?
2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid has a molecular weight of 210.19 g/mol, XLogP of -1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 130363740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).