2-methyl-4-oxobut-2-enoic acid;4-nitrophenol

C11H11NO6 — CID 161105890

IUPAC2-methyl-4-oxobut-2-enoic acid;4-nitrophenol
SMILESCC(=CC=O)C(=O)O.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H5NO3.C5H6O3/c8-6-3-1-5(2-4-6)7(9)10;1-4(2-3-6)5(7)8/h1-4,8H;2-3H,1H3,(H,7,8)
InChIKeyYIRDLPWZCLLWMV-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.52
Rot. Bonds3

About 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol

2-methyl-4-oxobut-2-enoic acid;4-nitrophenol (PubChem CID 161105890) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol.

Molecular Properties

Compound Name2-methyl-4-oxobut-2-enoic acid;4-nitrophenol
PubChem CID161105890
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-methyl-4-oxobut-2-enoic acid;4-nitrophenol
SMILESCC(=CC=O)C(=O)O.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H5NO3.C5H6O3/c8-6-3-1-5(2-4-6)7(9)10;1-4(2-3-6)5(7)8/h1-4,8H;2-3H,1H3,(H,7,8)
InChIKeyYIRDLPWZCLLWMV-UHFFFAOYSA-N
XLogP1.52
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitrophenol;propan-2-one
CID 18924338
4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
calcium;hydride;4-nitrophenol
CID 173414286
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
4-methylphenol;4-nitrophenol
CID 68529378
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204
benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
CID 174336882
4-nitrophenol;tris(dimethylamino)sulfanium
CID 159014687
octakis(4-nitrophenol);tetrakis(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane);tetrahydrate
CID 139075544
(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063
CID 6330464
CID 6330464

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol?
The IUPAC name of 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol (CID 161105890) is 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol.
What is the SMILES notation for 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol?
The canonical SMILES for 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol is CC(=CC=O)C(=O)O.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol?
The InChIKey is YIRDLPWZCLLWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3.C5H6O3/c8-6-3-1-5(2-4-6)7(9)10;1-4(2-3-6)5(7)8/h1-4,8H;2-3H,1H3,(H,7,8).
What are the key properties of 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol?
2-methyl-4-oxobut-2-enoic acid;4-nitrophenol has a molecular weight of 253.21 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxobut-2-enoic acid;4-nitrophenol is sourced from PubChem (CID 161105890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).