3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid

C11H11NO5 — CID 121468946

IUPAC3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid
SMILESO=C(O)c1oc([N+](=O)[O-])cc1C1C=CCCC1
InChIInChI=1S/C11H11NO5/c13-11(14)10-8(6-9(17-10)12(15)16)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H,13,14)
InChIKeyLBYAPPOVBMXHLR-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.71
Rot. Bonds3

About 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid

3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid (PubChem CID 121468946) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid
PubChem CID121468946
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid
SMILESO=C(O)c1oc([N+](=O)[O-])cc1C1C=CCCC1
InChIInChI=1S/C11H11NO5/c13-11(14)10-8(6-9(17-10)12(15)16)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H,13,14)
InChIKeyLBYAPPOVBMXHLR-UHFFFAOYSA-N
XLogP2.71
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(1R)-cyclohex-2-en-1-yl]-4-fluoro-1-nitrobenzene
CID 125485528
1-cyclohex-2-en-1-yl-3-nitrobenzene
CID 101155835
2-chloro-5-nitrofuran-3-carboxylic acid
CID 83818108
2-(5-nitrofuran-2-yl)oxolane-3-carboxylic acid
CID 79367934
cyclonon-2-en-1-ol;nitric acid
CID 71400030
5-tert-butyl-3-cyclohex-2-en-1-ylbenzene-1,2-diol
CID 46703000
3,6-dichloro-4-cyclohex-2-en-1-ylpyridazine
CID 129110748
N-(2-chloroethyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide
CID 102872638
2-chloro-4-cyclohex-2-en-1-ylsulfonylbenzoic acid
CID 107090519
[4-[(1S)-cyclohex-2-en-1-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 97211923
1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid
CID 114227988
(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 114620201

Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid?
The IUPAC name of 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid (CID 121468946) is 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid.
What is the SMILES notation for 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid?
The canonical SMILES for 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid is O=C(O)c1oc([N+](=O)[O-])cc1C1C=CCCC1.
What is the InChIKey of 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid?
The InChIKey is LBYAPPOVBMXHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-11(14)10-8(6-9(17-10)12(15)16)7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H,13,14).
What are the key properties of 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid?
3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid has a molecular weight of 237.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-en-1-yl-5-nitrofuran-2-carboxylic acid is sourced from PubChem (CID 121468946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).