(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C20H22N2O4 — CID 102483997

IUPAC(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC1(C)C2CCC(C2)C12CC(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=NO2
InChIInChI=1S/C20H22N2O4/c1-19(2)14-7-8-15(11-14)20(19)12-17(21-26-20)18(23)9-6-13-4-3-5-16(10-13)22(24)25/h3-6,9-10,14-15H,7-8,11-12H2,1-2H3/b9-6+
InChIKeyHKFXZARLZSMHOD-RMKNXTFCSA-N
MW354.41 g/mol
LogP4.15
Rot. Bonds4

About (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 102483997) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID102483997
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC1(C)C2CCC(C2)C12CC(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=NO2
InChIInChI=1S/C20H22N2O4/c1-19(2)14-7-8-15(11-14)20(19)12-17(21-26-20)18(23)9-6-13-4-3-5-16(10-13)22(24)25/h3-6,9-10,14-15H,7-8,11-12H2,1-2H3/b9-6+
InChIKeyHKFXZARLZSMHOD-RMKNXTFCSA-N
XLogP4.15
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[2-hydroxy-4-prop-2-enoxy-5-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 154926569
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
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1-(furan-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one
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3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
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(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
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1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
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(E)-N-[(1S,2R)-2-methylcyclohexyl]-3-(3-nitrophenyl)prop-2-enamide
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1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
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(E)-1-(5-methyl-2H-triazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 102483997) is (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one is CC1(C)C2CCC(C2)C12CC(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)=NO2.
What is the InChIKey of (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is HKFXZARLZSMHOD-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-19(2)14-7-8-15(11-14)20(19)12-17(21-26-20)18(23)9-6-13-4-3-5-16(10-13)22(24)25/h3-6,9-10,14-15H,7-8,11-12H2,1-2H3/b9-6+.
What are the key properties of (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 354.41 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 102483997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).