(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid

C13H15NO6 — CID 143261548

IUPAC(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid
SMILESO=C(O)/C=C\COC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C13H15NO6/c15-12(16)5-2-8-20-13(17)7-6-10-3-1-4-11(9-10)14(18)19/h2-3,5-7,11H,1,4,8-9H2,(H,15,16)/b5-2-,7-6+
InChIKeyWSDJZQXUDGSYLJ-RQPWUHRISA-N
MW281.26 g/mol
LogP1.48
Rot. Bonds6

About (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid

(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid (PubChem CID 143261548) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid
PubChem CID143261548
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid
SMILESO=C(O)/C=C\COC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C13H15NO6/c15-12(16)5-2-8-20-13(17)7-6-10-3-1-4-11(9-10)14(18)19/h2-3,5-7,11H,1,4,8-9H2,(H,15,16)/b5-2-,7-6+
InChIKeyWSDJZQXUDGSYLJ-RQPWUHRISA-N
XLogP1.48
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(Z)-5-phenylmethoxypent-3-en-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 145100230
2,2-dimethylpropanoyl chloride;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate
CID 91206159
disodium;1,7-dihydroxy-4-nitroheptane-1,7-disulfonate;ethylidene(triphenyl)-λ5-phosphane;methyl (E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoate;5-nitrocyclohexene-1-carbaldehyde;(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoic acid;bis(4-nitroheptanedial);nitrosomethane;prop-2-enal
CID 159880024
ethyl 3-[(1R)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclohex-3-en-1-yl]-2-methylbutanoate
CID 163515833
4-cyclobutyloxybut-2-enoic acid
CID 76940507
[(2R)-but-3-en-2-yl] (E)-3-[5-(dihydroxyamino)cyclohexen-1-yl]prop-2-enoate
CID 88912314
3-[(1E)-cycloocten-1-yl]prop-2-enoic acid
CID 70063613
4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid
CID 163626387
3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
ethyl 3-(3,6-dihydro-2H-pyran-5-yl)prop-2-enoate
CID 54216682
ethyl (Z)-3-[(3S,4R)-3,4-difluorocyclopenten-1-yl]prop-2-enoate
CID 70806815

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid?
The IUPAC name of (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid (CID 143261548) is (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid?
The canonical SMILES for (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid is O=C(O)/C=C\COC(=O)/C=C/C1=CCCC([N+](=O)[O-])C1.
What is the InChIKey of (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid?
The InChIKey is WSDJZQXUDGSYLJ-RQPWUHRISA-N. The full InChI is InChI=1S/C13H15NO6/c15-12(16)5-2-8-20-13(17)7-6-10-3-1-4-11(9-10)14(18)19/h2-3,5-7,11H,1,4,8-9H2,(H,15,16)/b5-2-,7-6+.
What are the key properties of (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid?
(Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid has a molecular weight of 281.26 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(E)-3-(5-nitrocyclohexen-1-yl)prop-2-enoyl]oxybut-2-enoic acid is sourced from PubChem (CID 143261548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).