(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one

C12H12N2O5 — CID 134985027

IUPAC(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
SMILESCC(C)(/C=C/C(=O)c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-12(2,14(18)19)8-7-11(15)9-3-5-10(6-4-9)13(16)17/h3-8H,1-2H3/b8-7+
InChIKeyQJMKHVYWGCOMSZ-BQYQJAHWSA-N
MW264.24 g/mol
LogP2.39
Rot. Bonds5

About (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one

(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one (PubChem CID 134985027) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
PubChem CID134985027
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
SMILESCC(C)(/C=C/C(=O)c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-12(2,14(18)19)8-7-11(15)9-3-5-10(6-4-9)13(16)17/h3-8H,1-2H3/b8-7+
InChIKeyQJMKHVYWGCOMSZ-BQYQJAHWSA-N
XLogP2.39
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
2-methyl-1-(4-nitrophenyl)-2-phenylbut-3-en-1-one
CID 11087201
(E)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6254493
(E)-6-bromo-1-(4-nitrophenyl)hex-2-en-1-one
CID 164672599
(2Z)-2-(dimethylhydrazinylidene)-1-(4-nitrophenyl)ethanone
CID 6433899
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one?
The IUPAC name of (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one (CID 134985027) is (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one.
What is the SMILES notation for (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one?
The canonical SMILES for (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one is CC(C)(/C=C/C(=O)c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one?
The InChIKey is QJMKHVYWGCOMSZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-12(2,14(18)19)8-7-11(15)9-3-5-10(6-4-9)13(16)17/h3-8H,1-2H3/b8-7+.
What are the key properties of (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one?
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one has a molecular weight of 264.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one is sourced from PubChem (CID 134985027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).