2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol

C12H12ClNO3 — CID 141417312

IUPAC2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(C2(Cl)C=CCCC2)c1O
InChIInChI=1S/C12H12ClNO3/c13-12(7-2-1-3-8-12)9-5-4-6-10(11(9)15)14(16)17/h2,4-7,15H,1,3,8H2
InChIKeyUPUSFXSMEDPOCF-UHFFFAOYSA-N
MW253.69 g/mol
LogP3.47
Rot. Bonds2

About 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol

2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol (PubChem CID 141417312) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol.

Molecular Properties

Compound Name2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol
PubChem CID141417312
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(C2(Cl)C=CCCC2)c1O
InChIInChI=1S/C12H12ClNO3/c13-12(7-2-1-3-8-12)9-5-4-6-10(11(9)15)14(16)17/h2,4-7,15H,1,3,8H2
InChIKeyUPUSFXSMEDPOCF-UHFFFAOYSA-N
XLogP3.47
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

2,6-diaminophenol;2,6-dinitrophenol
CID 161330338
2-hydroxy-3-nitrobenzenesulfonyl chloride
CID 55280798
1-(2-nitrophenyl)cyclopropan-1-amine
CID 55253196
(2-hydroxy-3-nitrophenyl)boronic acid
CID 91825807
[1-(2-nitrophenyl)cyclopropyl]methanamine
CID 55253012
(2-hydroxy-3-nitrophenyl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone
CID 71914744
(1-nitrocyclohex-2-en-1-yl)benzene
CID 10822018
2-nitro-6-pentan-3-ylphenol
CID 528951
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
2-aminopropanoic acid;3-nitrobenzene-1,2-diol
CID 174413522
1-(2-nitrophenyl)cyclopropane-1-carbaldehyde
CID 10888753
2-cyclohexyl-6-nitrophenol;2-cyclohexylphenol
CID 159298843

Frequently Asked Questions

What is the IUPAC name of 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol?
The IUPAC name of 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol (CID 141417312) is 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol.
What is the SMILES notation for 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol?
The canonical SMILES for 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol is O=[N+]([O-])c1cccc(C2(Cl)C=CCCC2)c1O.
What is the InChIKey of 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol?
The InChIKey is UPUSFXSMEDPOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-12(7-2-1-3-8-12)9-5-4-6-10(11(9)15)14(16)17/h2,4-7,15H,1,3,8H2.
What are the key properties of 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol?
2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol has a molecular weight of 253.69 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol is sourced from PubChem (CID 141417312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).