N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C14H18N2O4 — CID 77046708

IUPACN-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O4/c1-3-14(2,10-17)15-13(18)9-6-11-4-7-12(8-5-11)16(19)20/h4-9,17H,3,10H2,1-2H3,(H,15,18)
InChIKeyUIPHDFKYEVIMGR-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.89
Rot. Bonds6

About N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide

N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 77046708) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID77046708
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCCC(C)(CO)NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O4/c1-3-14(2,10-17)15-13(18)9-6-11-4-7-12(8-5-11)16(19)20/h4-9,17H,3,10H2,1-2H3,(H,15,18)
InChIKeyUIPHDFKYEVIMGR-UHFFFAOYSA-N
XLogP1.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.89
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-(1-hydroxy-2-methylbutan-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 77046984
3-(4-cyanophenyl)-N-(1-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 77046773
(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 103895386
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(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-(2-nitrophenyl)prop-2-enamide
CID 103946043
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
N-(1-hydroxy-2-methylbutan-2-yl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77046875
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 103945790
(E)-N-(2,6-diethylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6061004

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 77046708) is N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCC(C)(CO)NC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UIPHDFKYEVIMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-14(2,10-17)15-13(18)9-6-11-4-7-12(8-5-11)16(19)20/h4-9,17H,3,10H2,1-2H3,(H,15,18).
What are the key properties of N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 278.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 77046708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).