[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate

C14H15NO5 — CID 11219639

IUPAC[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO5/c1-14(2,3)13(17)20-12(16)9-6-10-4-7-11(8-5-10)15(18)19/h4-9H,1-3H3/b9-6+
InChIKeyJCHAPSACQCSFBN-RMKNXTFCSA-N
MW277.28 g/mol
LogP2.72
Rot. Bonds3

About [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate

[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate (PubChem CID 11219639) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate
PubChem CID11219639
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15NO5/c1-14(2,3)13(17)20-12(16)9-6-10-4-7-11(8-5-10)15(18)19/h4-9H,1-3H3/b9-6+
InChIKeyJCHAPSACQCSFBN-RMKNXTFCSA-N
XLogP2.72
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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'}

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Related Compounds

(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
CID 3933408
(3,4-dimethylphenyl) (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2397320
(E)-N-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)methanimine
CID 12969860
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 103895386
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate (CID 11219639) is [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate?
The InChIKey is JCHAPSACQCSFBN-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15NO5/c1-14(2,3)13(17)20-12(16)9-6-10-4-7-11(8-5-10)15(18)19/h4-9H,1-3H3/b9-6+.
What are the key properties of [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate?
[(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate has a molecular weight of 277.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-nitrophenyl)prop-2-enoyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11219639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).