2-(2-oxopropylideneamino)acetonitrile

C5H6N2O — CID 535481

IUPAC2-(2-oxopropylideneamino)acetonitrile
SMILESCC(=O)/C=N/CC#N
InChIInChI=1S/C5H6N2O/c1-5(8)4-7-3-2-6/h4H,3H2,1H3/b7-4+
InChIKeyJOMKBVJKMXZVJT-QPJJXVBHSA-N
MW110.12 g/mol
LogP0.17
Rot. Bonds2

About 2-(2-oxopropylideneamino)acetonitrile

2-(2-oxopropylideneamino)acetonitrile (PubChem CID 535481) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 2-(2-oxopropylideneamino)acetonitrile.

Molecular Properties

Compound Name2-(2-oxopropylideneamino)acetonitrile
PubChem CID535481
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name2-(2-oxopropylideneamino)acetonitrile
SMILESCC(=O)/C=N/CC#N
InChIInChI=1S/C5H6N2O/c1-5(8)4-7-3-2-6/h4H,3H2,1H3/b7-4+
InChIKeyJOMKBVJKMXZVJT-QPJJXVBHSA-N
XLogP0.17
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropylideneamino)acetonitrile?
The IUPAC name of 2-(2-oxopropylideneamino)acetonitrile (CID 535481) is 2-(2-oxopropylideneamino)acetonitrile.
What is the SMILES notation for 2-(2-oxopropylideneamino)acetonitrile?
The canonical SMILES for 2-(2-oxopropylideneamino)acetonitrile is CC(=O)/C=N/CC#N.
What is the InChIKey of 2-(2-oxopropylideneamino)acetonitrile?
The InChIKey is JOMKBVJKMXZVJT-QPJJXVBHSA-N. The full InChI is InChI=1S/C5H6N2O/c1-5(8)4-7-3-2-6/h4H,3H2,1H3/b7-4+.
What are the key properties of 2-(2-oxopropylideneamino)acetonitrile?
2-(2-oxopropylideneamino)acetonitrile has a molecular weight of 110.12 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylideneamino)acetonitrile is sourced from PubChem (CID 535481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).