methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate

C11H9NO5 — CID 50998306

IUPACmethyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO5/c1-17-11(14)7-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-7H,1H3/b7-6+
InChIKeyWTXPAVBQCZLDIE-VOTSOKGWSA-N
MW235.20 g/mol
LogP1.51
Rot. Bonds4

About methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate

methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate (PubChem CID 50998306) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
PubChem CID50998306
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Namemethyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO5/c1-17-11(14)7-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-7H,1H3/b7-6+
InChIKeyWTXPAVBQCZLDIE-VOTSOKGWSA-N
XLogP1.51
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.51
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 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(Z)-3-(4-nitroanilino)-1-(4-nitrophenyl)prop-2-en-1-one
CID 164677849
1-(4-methoxyphenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2851012
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
(E)-4-methyl-4-nitro-1-(4-nitrophenyl)pent-2-en-1-one
CID 134985027
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
(E)-1-(4-tert-butylphenyl)-3-(4-nitroanilino)prop-2-en-1-one
CID 139030214
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
ethyl (E)-4-[(4-nitrobenzoyl)amino]-4-oxobut-2-enoate
CID 10924285
methyl (E)-4-(3-hydroxy-2-nitrophenyl)-4-oxobut-2-enoate
CID 10800718
methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate
CID 10498791

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate (CID 50998306) is methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The InChIKey is WTXPAVBQCZLDIE-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9NO5/c1-17-11(14)7-6-10(13)8-2-4-9(5-3-8)12(15)16/h2-7H,1H3/b7-6+.
What are the key properties of methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate has a molecular weight of 235.20 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 50998306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).