[1-(cyanoamino)-2-oxopropyl]cyanamide

C5H6N4O — CID 140807672

IUPAC[1-(cyanoamino)-2-oxopropyl]cyanamide
SMILESCC(=O)C(NC#N)NC#N
InChIInChI=1S/C5H6N4O/c1-4(10)5(8-2-6)9-3-7/h5,8-9H,1H3
InChIKeyFUXVGBCFWLIURX-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.96
Rot. Bonds3

About [1-(cyanoamino)-2-oxopropyl]cyanamide

[1-(cyanoamino)-2-oxopropyl]cyanamide (PubChem CID 140807672) has the molecular formula C5H6N4O and a molecular weight of 138.13 g/mol. Its IUPAC name is [1-(cyanoamino)-2-oxopropyl]cyanamide.

Molecular Properties

Compound Name[1-(cyanoamino)-2-oxopropyl]cyanamide
PubChem CID140807672
Molecular FormulaC5H6N4O
Molecular Weight138.13 g/mol
Exact Mass138.05
IUPAC Name[1-(cyanoamino)-2-oxopropyl]cyanamide
SMILESCC(=O)C(NC#N)NC#N
InChIInChI=1S/C5H6N4O/c1-4(10)5(8-2-6)9-3-7/h5,8-9H,1H3
InChIKeyFUXVGBCFWLIURX-UHFFFAOYSA-N
XLogP-0.96
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-(carboxyamino)-2-oxopropyl]carbamic acid
CID 87759317
methyl 2-(cyanoamino)-3-hydroxypropanoate
CID 107856866
cyanic acid;propan-2-one
CID 141158454
bis(acetonitrile);bis(propan-2-one)
CID 163880321
2-acetyl-4,4-dimethylpentanenitrile
CID 167594971
acetonitrile;methyl acetate
CID 18363384
acetic acid;pentakis(acetonitrile)
CID 173433569
2-acetyl-3-methyl-4-oxopentanenitrile
CID 59930332
(2S)-2-(cyanoamino)hept-4-enoic acid
CID 158416031
2-amino-N-cyanopropanamide
CID 79205051
[(Z)-4-oxopent-2-en-2-yl]cyanamide
CID 13320942
acetic acid;carbonocyanidic acid;hydrate
CID 173278847

Frequently Asked Questions

What is the IUPAC name of [1-(cyanoamino)-2-oxopropyl]cyanamide?
The IUPAC name of [1-(cyanoamino)-2-oxopropyl]cyanamide (CID 140807672) is [1-(cyanoamino)-2-oxopropyl]cyanamide.
What is the SMILES notation for [1-(cyanoamino)-2-oxopropyl]cyanamide?
The canonical SMILES for [1-(cyanoamino)-2-oxopropyl]cyanamide is CC(=O)C(NC#N)NC#N.
What is the InChIKey of [1-(cyanoamino)-2-oxopropyl]cyanamide?
The InChIKey is FUXVGBCFWLIURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N4O/c1-4(10)5(8-2-6)9-3-7/h5,8-9H,1H3.
What are the key properties of [1-(cyanoamino)-2-oxopropyl]cyanamide?
[1-(cyanoamino)-2-oxopropyl]cyanamide has a molecular weight of 138.13 g/mol, XLogP of -0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanoamino)-2-oxopropyl]cyanamide is sourced from PubChem (CID 140807672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).