(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid

C15H15NO5 — CID 114620201

IUPAC(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])c(OC2C=CCCC2)c1
InChIInChI=1S/C15H15NO5/c17-15(18)9-7-11-6-8-13(16(19)20)14(10-11)21-12-4-2-1-3-5-12/h2,4,6-10,12H,1,3,5H2,(H,17,18)/b9-7+
InChIKeyFEOMYRMUYBBWMY-VQHVLOKHSA-N
MW289.29 g/mol
LogP3.18
Rot. Bonds5

About (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid

(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid (PubChem CID 114620201) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid
PubChem CID114620201
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([N+](=O)[O-])c(OC2C=CCCC2)c1
InChIInChI=1S/C15H15NO5/c17-15(18)9-7-11-6-8-13(16(19)20)14(10-11)21-12-4-2-1-3-5-12/h2,4,6-10,12H,1,3,5H2,(H,17,18)/b9-7+
InChIKeyFEOMYRMUYBBWMY-VQHVLOKHSA-N
XLogP3.18
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid
CID 114620185
(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
4-cyclohex-2-en-1-yloxy-2-fluoro-1-nitrobenzene
CID 115618739
4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
CID 113233610
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
CID 106438966
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
CID 66747185
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid (CID 114620201) is (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc([N+](=O)[O-])c(OC2C=CCCC2)c1.
What is the InChIKey of (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid?
The InChIKey is FEOMYRMUYBBWMY-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H15NO5/c17-15(18)9-7-11-6-8-13(16(19)20)14(10-11)21-12-4-2-1-3-5-12/h2,4,6-10,12H,1,3,5H2,(H,17,18)/b9-7+.
What are the key properties of (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid?
(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid has a molecular weight of 289.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 114620201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).