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

C15H20N2O4 — CID 103772913

IUPAC(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(CCO)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-15(2,8-9-18)11-16-14(19)7-6-12-4-3-5-13(10-12)17(20)21/h3-7,10,18H,8-9,11H2,1-2H3,(H,16,19)/b7-6+
InChIKeyQHHUNOJODTXZKC-VOTSOKGWSA-N
MW292.34 g/mol
LogP2.13
Rot. Bonds7

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

(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 103772913) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID103772913
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCC(C)(CCO)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-15(2,8-9-18)11-16-14(19)7-6-12-4-3-5-13(10-12)17(20)21/h3-7,10,18H,8-9,11H2,1-2H3,(H,16,19)/b7-6+
InChIKeyQHHUNOJODTXZKC-VOTSOKGWSA-N
XLogP2.13
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.13
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-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide
CID 103772956
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide (CID 103772913) is (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide is CC(C)(CCO)CNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QHHUNOJODTXZKC-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,8-9-18)11-16-14(19)7-6-12-4-3-5-13(10-12)17(20)21/h3-7,10,18H,8-9,11H2,1-2H3,(H,16,19)/b7-6+.
What are the key properties of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 292.34 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 103772913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).