3,4-diamino-3,4-dicyano-2-iminobutanoic acid

C6H7N5O2 — CID 22353026

IUPAC3,4-diamino-3,4-dicyano-2-iminobutanoic acid
SMILES[H]/N=C(\C(=O)O)C(N)(C#N)C(N)C#N
InChIInChI=1S/C6H7N5O2/c7-1-3(9)6(11,2-8)4(10)5(12)13/h3,10H,9,11H2,(H,12,13)/b10-4+
InChIKeyYDYJYWFBPWKGRH-ONNFQVAWSA-N
MW181.16 g/mol
LogP-1.84
Rot. Bonds3

About 3,4-diamino-3,4-dicyano-2-iminobutanoic acid

3,4-diamino-3,4-dicyano-2-iminobutanoic acid (PubChem CID 22353026) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol. Its IUPAC name is 3,4-diamino-3,4-dicyano-2-iminobutanoic acid.

Molecular Properties

Compound Name3,4-diamino-3,4-dicyano-2-iminobutanoic acid
PubChem CID22353026
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name3,4-diamino-3,4-dicyano-2-iminobutanoic acid
SMILES[H]/N=C(\C(=O)O)C(N)(C#N)C(N)C#N
InChIInChI=1S/C6H7N5O2/c7-1-3(9)6(11,2-8)4(10)5(12)13/h3,10H,9,11H2,(H,12,13)/b10-4+
InChIKeyYDYJYWFBPWKGRH-ONNFQVAWSA-N
XLogP-1.84
TPSA160.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,5-diamino-2,4-dicyano-3-methyl-5-oxopentanoic acid
CID 130363740
2,2,3,3,5-pentaamino-4-hydroxy-5-iminopentanoic acid
CID 91357310
2,2-dicyanoacetyl iodide
CID 147449258
3-amino-2,4-diiminobutanoic acid
CID 22352981
oxalic acid;tantalum;hydrate
CID 174144106
2,3,4-triamino-4-iminobutanoic acid
CID 89049146
2-(ditert-butylamino)-2-iminoacetic acid
CID 87352369
(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid
CID 154642714
methyl 2,2-dicyanoacetate
CID 10931428
5-amino-5-cyano-2,2-dimethylpentanoic acid
CID 102089748
2-(2-cyanoacetyl)-2-methylpropanediimidamide
CID 151732695
(4R)-7-ethoxy-2-imino-4-methyl-5,7-dioxoheptanoic acid
CID 174606084

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-3,4-dicyano-2-iminobutanoic acid?
The IUPAC name of 3,4-diamino-3,4-dicyano-2-iminobutanoic acid (CID 22353026) is 3,4-diamino-3,4-dicyano-2-iminobutanoic acid.
What is the SMILES notation for 3,4-diamino-3,4-dicyano-2-iminobutanoic acid?
The canonical SMILES for 3,4-diamino-3,4-dicyano-2-iminobutanoic acid is [H]/N=C(\C(=O)O)C(N)(C#N)C(N)C#N.
What is the InChIKey of 3,4-diamino-3,4-dicyano-2-iminobutanoic acid?
The InChIKey is YDYJYWFBPWKGRH-ONNFQVAWSA-N. The full InChI is InChI=1S/C6H7N5O2/c7-1-3(9)6(11,2-8)4(10)5(12)13/h3,10H,9,11H2,(H,12,13)/b10-4+.
What are the key properties of 3,4-diamino-3,4-dicyano-2-iminobutanoic acid?
3,4-diamino-3,4-dicyano-2-iminobutanoic acid has a molecular weight of 181.16 g/mol, XLogP of -1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-3,4-dicyano-2-iminobutanoic acid is sourced from PubChem (CID 22353026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).