(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one

C12H14N2O3 — CID 122509352

IUPAC(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/N(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3/c1-9(15)12(8-13(2)3)10-4-6-11(7-5-10)14(16)17/h4-8H,1-3H3/b12-8-
InChIKeyZYRNAVJHAQQSQN-WQLSENKSSA-N
MW234.25 g/mol
LogP2.09
Rot. Bonds4

About (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one

(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one (PubChem CID 122509352) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
PubChem CID122509352
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/N(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O3/c1-9(15)12(8-13(2)3)10-4-6-11(7-5-10)14(16)17/h4-8H,1-3H3/b12-8-
InChIKeyZYRNAVJHAQQSQN-WQLSENKSSA-N
XLogP2.09
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.09
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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Related Compounds

methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
CID 68807753
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
2,3-bis(4-nitrophenyl)prop-2-enamide
CID 141151082
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
1-(4-nitrophenyl)prop-2-yn-1-one
CID 3080787
(2Z)-2-(dimethylhydrazinylidene)-1-(4-nitrophenyl)ethanone
CID 6433899
(Z)-N,N-dimethyl-2-(4-nitrophenyl)ethenamine
CID 129396648
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one (CID 122509352) is (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one is CC(=O)/C(=C/N(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one?
The InChIKey is ZYRNAVJHAQQSQN-WQLSENKSSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9(15)12(8-13(2)3)10-4-6-11(7-5-10)14(16)17/h4-8H,1-3H3/b12-8-.
What are the key properties of (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one?
(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 122509352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).