2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile

C6H9N3O2 — CID 88779857

IUPAC2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile
SMILESCC(=O)/C(CNCC#N)=N\O
InChIInChI=1S/C6H9N3O2/c1-5(10)6(9-11)4-8-3-2-7/h8,11H,3-4H2,1H3/b9-6-
InChIKeyCYDSVOLVXCRZQO-TWGQIWQCSA-N
MW155.16 g/mol
LogP-0.48
Rot. Bonds4

About 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile

2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile (PubChem CID 88779857) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile
PubChem CID88779857
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile
SMILESCC(=O)/C(CNCC#N)=N\O
InChIInChI=1S/C6H9N3O2/c1-5(10)6(9-11)4-8-3-2-7/h8,11H,3-4H2,1H3/b9-6-
InChIKeyCYDSVOLVXCRZQO-TWGQIWQCSA-N
XLogP-0.48
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile?
The IUPAC name of 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile (CID 88779857) is 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile.
What is the SMILES notation for 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile?
The canonical SMILES for 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile is CC(=O)/C(CNCC#N)=N\O.
What is the InChIKey of 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile?
The InChIKey is CYDSVOLVXCRZQO-TWGQIWQCSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-5(10)6(9-11)4-8-3-2-7/h8,11H,3-4H2,1H3/b9-6-.
What are the key properties of 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile?
2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile has a molecular weight of 155.16 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-hydroxyimino-3-oxobutyl]amino]acetonitrile is sourced from PubChem (CID 88779857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).