(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid

C11H11NO4 — CID 67100204

IUPAC(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
SMILESC/C(=C\Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-8(11(13)14)2-3-9-4-6-10(7-5-9)12(15)16/h2,4-7H,3H2,1H3,(H,13,14)/b8-2+
InChIKeyQTEIZJPCDYCGSA-KRXBUXKQSA-N
MW221.21 g/mol
LogP2.17
Rot. Bonds4

About (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid

(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid (PubChem CID 67100204) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
PubChem CID67100204
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
SMILESC/C(=C\Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-8(11(13)14)2-3-9-4-6-10(7-5-9)12(15)16/h2,4-7H,3H2,1H3,(H,13,14)/b8-2+
InChIKeyQTEIZJPCDYCGSA-KRXBUXKQSA-N
XLogP2.17
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063
2-methyl-4-oxobut-2-enoic acid;4-nitrophenol
CID 161105890
potassium 2-(4-nitrophenyl)acetate
CID 15261201
(E)-2-methyl-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enoic acid
CID 170873315
2-methyl-4-(4-nitropyrazol-1-yl)but-2-enoic acid
CID 77075252
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
acetic acid;benzene;nitrobenzene;propane
CID 91358448
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
2-methyl-5-[(4-nitrophenyl)diazenyl]-5-(3-oxobutanoyloxy)pent-2-enoic acid
CID 87079448
azane;1-ethyl-4-nitrobenzene
CID 19043225
4-nitrophenol;propan-2-one
CID 18924338

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid (CID 67100204) is (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid is C/C(=C\Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid?
The InChIKey is QTEIZJPCDYCGSA-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H11NO4/c1-8(11(13)14)2-3-9-4-6-10(7-5-9)12(15)16/h2,4-7H,3H2,1H3,(H,13,14)/b8-2+.
What are the key properties of (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid?
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid is sourced from PubChem (CID 67100204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).