cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate

C13H15NO5 — CID 45051477

IUPACcyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)OC1CCCCC1
InChIInChI=1S/C13H15NO5/c15-13(19-10-4-2-1-3-5-10)9-7-11-6-8-12(18-11)14(16)17/h6-10H,1-5H2/b9-7+
InChIKeyAEIHAAJTSBBBKS-VQHVLOKHSA-N
MW265.26 g/mol
LogP3.08
Rot. Bonds4

About cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate

cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate (PubChem CID 45051477) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
PubChem CID45051477
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namecyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])o1)OC1CCCCC1
InChIInChI=1S/C13H15NO5/c15-13(19-10-4-2-1-3-5-10)9-7-11-6-8-12(18-11)14(16)17/h6-10H,1-5H2/b9-7+
InChIKeyAEIHAAJTSBBBKS-VQHVLOKHSA-N
XLogP3.08
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.08
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'}

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Related Compounds

3-(5-nitrofuran-2-yl)prop-2-enoate
CID 3423261
(E)-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 9084372
(E)-1-(4-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 9067378
(E)-1-(4-methylpiperazin-1-yl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 5356520
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
1-[2-(5-nitrofuran-2-yl)ethenyl]piperidine
CID 71404922
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]cyclohexanecarboxamide
CID 6875630
(E)-9-amino-1-(5-nitrofuran-2-yl)non-1-en-3-one
CID 11219323
(E)-3-(5-nitrofuran-2-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 70591698
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
(E)-1-(3-methoxyphenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 6526896

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The IUPAC name of cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate (CID 45051477) is cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate.
What is the SMILES notation for cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The canonical SMILES for cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc([N+](=O)[O-])o1)OC1CCCCC1.
What is the InChIKey of cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
The InChIKey is AEIHAAJTSBBBKS-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H15NO5/c15-13(19-10-4-2-1-3-5-10)9-7-11-6-8-12(18-11)14(16)17/h6-10H,1-5H2/b9-7+.
What are the key properties of cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate?
cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate has a molecular weight of 265.26 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-3-(5-nitrofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 45051477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).