(E)-4-(dimethylamino)-3-nitrobut-3-en-2-one

C6H10N2O3 — CID 59951824

IUPAC(E)-4-(dimethylamino)-3-nitrobut-3-en-2-one
SMILESCC(=O)/C(=C\N(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O3/c1-5(9)6(8(10)11)4-7(2)3/h4H,1-3H3/b6-4+
InChIKeyUNOZMOSHAWJXBG-GQCTYLIASA-N
MW158.16 g/mol
LogP0.26
Rot. Bonds3

About (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one

(E)-4-(dimethylamino)-3-nitrobut-3-en-2-one (PubChem CID 59951824) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-3-nitrobut-3-en-2-one
PubChem CID59951824
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name(E)-4-(dimethylamino)-3-nitrobut-3-en-2-one
SMILESCC(=O)/C(=C\N(C)C)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O3/c1-5(9)6(8(10)11)4-7(2)3/h4H,1-3H3/b6-4+
InChIKeyUNOZMOSHAWJXBG-GQCTYLIASA-N
XLogP0.26
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one?
The IUPAC name of (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one (CID 59951824) is (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one.
What is the SMILES notation for (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one?
The canonical SMILES for (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one is CC(=O)/C(=C\N(C)C)[N+](=O)[O-].
What is the InChIKey of (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one?
The InChIKey is UNOZMOSHAWJXBG-GQCTYLIASA-N. The full InChI is InChI=1S/C6H10N2O3/c1-5(9)6(8(10)11)4-7(2)3/h4H,1-3H3/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one?
(E)-4-(dimethylamino)-3-nitrobut-3-en-2-one has a molecular weight of 158.16 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-3-nitrobut-3-en-2-one is sourced from PubChem (CID 59951824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).