(1-nitrocyclohex-2-en-1-yl)benzene

C12H13NO2 — CID 10822018

IUPAC(1-nitrocyclohex-2-en-1-yl)benzene
SMILESO=[N+]([O-])C1(c2ccccc2)C=CCCC1
InChIInChI=1S/C12H13NO2/c14-13(15)12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2
InChIKeyRTRGBPOJEIQADU-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.90
Rot. Bonds2

About (1-nitrocyclohex-2-en-1-yl)benzene

(1-nitrocyclohex-2-en-1-yl)benzene (PubChem CID 10822018) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (1-nitrocyclohex-2-en-1-yl)benzene.

Molecular Properties

Compound Name(1-nitrocyclohex-2-en-1-yl)benzene
PubChem CID10822018
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(1-nitrocyclohex-2-en-1-yl)benzene
SMILESO=[N+]([O-])C1(c2ccccc2)C=CCCC1
InChIInChI=1S/C12H13NO2/c14-13(15)12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2
InChIKeyRTRGBPOJEIQADU-UHFFFAOYSA-N
XLogP2.90
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[(1R)-1-methylcyclohex-2-en-1-yl]-3,5-dinitrobenzene
CID 167337487
1-hydroxy-2-nitro-2-phenylaziridine
CID 141118213
6-nitro-6-phenyl-2,3,5,7,8,8a-hexahydro-1H-indolizine
CID 58567903
2-(1-chlorocyclohex-2-en-1-yl)-6-nitrophenol
CID 141417312
1-phenylmethoxycyclohex-2-ene-1-carboxylic acid
CID 150519089
4-[(1R)-1-nitrocyclohex-2-en-1-yl]butan-2-one
CID 101440463
2-morpholin-4-ylethyl (1S)-1-phenylcyclohex-2-ene-1-carboxylate
CID 162678587
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
5-methyl-2-nitro-2-phenylcyclohexan-1-one
CID 156783405
(3S)-1'-methylspiro[cyclohexene-3,3'-indole]-2'-one
CID 10059075
1-phenylcyclohexane-1-thiol
CID 19348891

Frequently Asked Questions

What is the IUPAC name of (1-nitrocyclohex-2-en-1-yl)benzene?
The IUPAC name of (1-nitrocyclohex-2-en-1-yl)benzene (CID 10822018) is (1-nitrocyclohex-2-en-1-yl)benzene.
What is the SMILES notation for (1-nitrocyclohex-2-en-1-yl)benzene?
The canonical SMILES for (1-nitrocyclohex-2-en-1-yl)benzene is O=[N+]([O-])C1(c2ccccc2)C=CCCC1.
What is the InChIKey of (1-nitrocyclohex-2-en-1-yl)benzene?
The InChIKey is RTRGBPOJEIQADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-13(15)12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2.
What are the key properties of (1-nitrocyclohex-2-en-1-yl)benzene?
(1-nitrocyclohex-2-en-1-yl)benzene has a molecular weight of 203.24 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-nitrocyclohex-2-en-1-yl)benzene is sourced from PubChem (CID 10822018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).