methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate

C16H17NO6 — CID 3658740

IUPACmethyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(OC(C)=O)C=CCC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO6/c1-10(18)23-14-5-3-4-13(15(14)16(19)22-2)11-6-8-12(9-7-11)17(20)21/h3,5-9,13-15H,4H2,1-2H3
InChIKeySLBNRWJSUPMDFH-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.36
Rot. Bonds4

About methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate

methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 3658740) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
PubChem CID3658740
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namemethyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(OC(C)=O)C=CCC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17NO6/c1-10(18)23-14-5-3-4-13(15(14)16(19)22-2)11-6-8-12(9-7-11)17(20)21/h3,5-9,13-15H,4H2,1-2H3
InChIKeySLBNRWJSUPMDFH-UHFFFAOYSA-N
XLogP2.36
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
methyl 5-(4-nitrophenyl)pyrrolidine-2-carboxylate
CID 138376934
methyl (2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(4-nitrophenyl)methyl]oxane-2-carboxylate
CID 11328481
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
[2-(4-nitrophenyl)cyclopropyl] N-tert-butylcarbamate
CID 71245294
ethyl (1R)-5-acetyloxy-6-nitrocyclohex-3-ene-1-carboxylate
CID 139417091
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
[(4aR,6S,7R,8S,8aR)-7-acetyloxy-6-methoxy-2-(4-nitrophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 102574234
[(3S,3aR,6S,6aR)-3-(4-nitrophenoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] acetate
CID 126646670
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
CID 168934340

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate (CID 3658740) is methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate is COC(=O)C1C(OC(C)=O)C=CCC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is SLBNRWJSUPMDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-10(18)23-14-5-3-4-13(15(14)16(19)22-2)11-6-8-12(9-7-11)17(20)21/h3,5-9,13-15H,4H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate?
methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 319.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3658740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).