(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide

C15H20N2O4 — CID 103946043

IUPAC(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCC(C)(CCO)NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-3-15(2,10-11-18)16-14(19)9-8-12-6-4-5-7-13(12)17(20)21/h4-9,18H,3,10-11H2,1-2H3,(H,16,19)/b9-8+
InChIKeyNRNOLESTQJHRHA-CMDGGOBGSA-N
MW292.33 g/mol
LogP2.28
Rot. Bonds7

About (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 103946043) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID103946043
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCCC(C)(CCO)NC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-3-15(2,10-11-18)16-14(19)9-8-12-6-4-5-7-13(12)17(20)21/h4-9,18H,3,10-11H2,1-2H3,(H,16,19)/b9-8+
InChIKeyNRNOLESTQJHRHA-CMDGGOBGSA-N
XLogP2.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.28
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

N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
(E)-3-(furan-2-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103945656
(E)-3-(4-chlorophenyl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946118
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 77046708
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 9425502
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 103945790
3-methyl-3-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 106175866
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 103946043) is (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide is CCC(C)(CCO)NC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is NRNOLESTQJHRHA-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-15(2,10-11-18)16-14(19)9-8-12-6-4-5-7-13(12)17(20)21/h4-9,18H,3,10-11H2,1-2H3,(H,16,19)/b9-8+.
What are the key properties of (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 292.33 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 103946043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).