(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C15H20N2O4 — CID 103895386

IUPAC(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)(O)C(C)(C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4/c1-14(2,15(3,4)19)16-13(18)10-7-11-5-8-12(9-6-11)17(20)21/h5-10,19H,1-4H3,(H,16,18)/b10-7+
InChIKeyXCCCLLSAFGLROG-JXMROGBWSA-N
MW292.34 g/mol
LogP2.27
Rot. Bonds5

About (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 103895386) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID103895386
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCC(C)(O)C(C)(C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O4/c1-14(2,15(3,4)19)16-13(18)10-7-11-5-8-12(9-6-11)17(20)21/h5-10,19H,1-4H3,(H,16,18)/b10-7+
InChIKeyXCCCLLSAFGLROG-JXMROGBWSA-N
XLogP2.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(4-bromophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933346
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 77046708
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate
CID 11219639
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
(E)-N-but-3-yn-2-yl-3-(4-nitrophenyl)prop-2-enamide
CID 114419006

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 103895386) is (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CC(C)(O)C(C)(C)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XCCCLLSAFGLROG-JXMROGBWSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-14(2,15(3,4)19)16-13(18)10-7-11-5-8-12(9-6-11)17(20)21/h5-10,19H,1-4H3,(H,16,18)/b10-7+.
What are the key properties of (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 292.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 103895386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).