acetonitrile;4-amino-3-hydroxyiminobutan-2-one

C6H11N3O2 — CID 173442145

IUPACacetonitrile;4-amino-3-hydroxyiminobutan-2-one
SMILESCC#N.CC(=O)C(CN)=NO
InChIInChI=1S/C4H8N2O2.C2H3N/c1-3(7)4(2-5)6-8;1-2-3/h8H,2,5H2,1H3;1H3
InChIKeyPJXGNXVLTNYWPK-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.11
Rot. Bonds2

About acetonitrile;4-amino-3-hydroxyiminobutan-2-one

acetonitrile;4-amino-3-hydroxyiminobutan-2-one (PubChem CID 173442145) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is acetonitrile;4-amino-3-hydroxyiminobutan-2-one.

Molecular Properties

Compound Nameacetonitrile;4-amino-3-hydroxyiminobutan-2-one
PubChem CID173442145
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Nameacetonitrile;4-amino-3-hydroxyiminobutan-2-one
SMILESCC#N.CC(=O)C(CN)=NO
InChIInChI=1S/C4H8N2O2.C2H3N/c1-3(7)4(2-5)6-8;1-2-3/h8H,2,5H2,1H3;1H3
InChIKeyPJXGNXVLTNYWPK-UHFFFAOYSA-N
XLogP-0.11
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-amino-3-hydroxyiminobutan-2-one?
The IUPAC name of acetonitrile;4-amino-3-hydroxyiminobutan-2-one (CID 173442145) is acetonitrile;4-amino-3-hydroxyiminobutan-2-one.
What is the SMILES notation for acetonitrile;4-amino-3-hydroxyiminobutan-2-one?
The canonical SMILES for acetonitrile;4-amino-3-hydroxyiminobutan-2-one is CC#N.CC(=O)C(CN)=NO.
What is the InChIKey of acetonitrile;4-amino-3-hydroxyiminobutan-2-one?
The InChIKey is PJXGNXVLTNYWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2.C2H3N/c1-3(7)4(2-5)6-8;1-2-3/h8H,2,5H2,1H3;1H3.
What are the key properties of acetonitrile;4-amino-3-hydroxyiminobutan-2-one?
acetonitrile;4-amino-3-hydroxyiminobutan-2-one has a molecular weight of 157.17 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-amino-3-hydroxyiminobutan-2-one is sourced from PubChem (CID 173442145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).