[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate

C13H14N2O5 — CID 164685832

IUPAC[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
SMILESCC(=O)O/C(=C\N(C)C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-9(16)20-12(8-14(2)3)13(17)10-4-6-11(7-5-10)15(18)19/h4-8H,1-3H3/b12-8-
InChIKeyPFHAYVNKWSXEHC-WQLSENKSSA-N
MW278.26 g/mol
LogP1.74
Rot. Bonds5

About [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate

[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate (PubChem CID 164685832) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
PubChem CID164685832
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
SMILESCC(=O)O/C(=C\N(C)C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-9(16)20-12(8-14(2)3)13(17)10-4-6-11(7-5-10)15(18)19/h4-8H,1-3H3/b12-8-
InChIKeyPFHAYVNKWSXEHC-WQLSENKSSA-N
XLogP1.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
CID 122509352
methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
CID 68807753
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
CID 87544394
acetyl 2-diazo-2-(4-nitrophenyl)acetate
CID 72988257
acetyl acetate;nitrobenzene
CID 172833883
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
CID 102270130
[(Z)-3-(4-nitrobenzoyl)-4-oxopent-2-en-2-yl] 4-nitrobenzoate
CID 21160620
[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate
CID 102270129
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
2-hydroxyimino-1-[4-(4-nitrophenyl)phenyl]propan-1-one
CID 142723020

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate?
The IUPAC name of [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate (CID 164685832) is [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate?
The canonical SMILES for [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate is CC(=O)O/C(=C\N(C)C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate?
The InChIKey is PFHAYVNKWSXEHC-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-9(16)20-12(8-14(2)3)13(17)10-4-6-11(7-5-10)15(18)19/h4-8H,1-3H3/b12-8-.
What are the key properties of [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate?
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate has a molecular weight of 278.26 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate is sourced from PubChem (CID 164685832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).