4-(cyanomethylamino)-4-oxobutanoic acid

C6H8N2O3 — CID 23023570

IUPAC4-(cyanomethylamino)-4-oxobutanoic acid
SMILESN#CCNC(=O)CCC(=O)O
InChIInChI=1S/C6H8N2O3/c7-3-4-8-5(9)1-2-6(10)11/h1-2,4H2,(H,8,9)(H,10,11)
InChIKeyOOPAMJUSRSHERQ-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.51
Rot. Bonds4

About 4-(cyanomethylamino)-4-oxobutanoic acid

4-(cyanomethylamino)-4-oxobutanoic acid (PubChem CID 23023570) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 4-(cyanomethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(cyanomethylamino)-4-oxobutanoic acid
PubChem CID23023570
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name4-(cyanomethylamino)-4-oxobutanoic acid
SMILESN#CCNC(=O)CCC(=O)O
InChIInChI=1S/C6H8N2O3/c7-3-4-8-5(9)1-2-6(10)11/h1-2,4H2,(H,8,9)(H,10,11)
InChIKeyOOPAMJUSRSHERQ-UHFFFAOYSA-N
XLogP-0.51
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide
CID 87406570
N-(cyanomethyl)pentanamide;hydrochloride
CID 141008965
4-(methoxymethylamino)-4-oxobutanoic acid
CID 121230669
2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
CID 60981994
N-(cyanomethyl)-4-(methylamino)butanamide
CID 61254467
N-(cyanomethyl)decanamide
CID 62399737
N-(cyanomethyl)-4-methoxybutanamide
CID 78989538
5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933397
5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid
CID 62965259
7-amino-N-(cyanomethyl)heptanamide
CID 61254077
butanedioic acid;oxalonitrile
CID 175322559
6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(cyanomethylamino)-4-oxobutanoic acid (CID 23023570) is 4-(cyanomethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(cyanomethylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(cyanomethylamino)-4-oxobutanoic acid is N#CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-(cyanomethylamino)-4-oxobutanoic acid?
The InChIKey is OOPAMJUSRSHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c7-3-4-8-5(9)1-2-6(10)11/h1-2,4H2,(H,8,9)(H,10,11).
What are the key properties of 4-(cyanomethylamino)-4-oxobutanoic acid?
4-(cyanomethylamino)-4-oxobutanoic acid has a molecular weight of 156.14 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 23023570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).