cyclohexene;4-nitrobenzene-1,2-diol

C12H15NO4 — CID 174564201

IUPACcyclohexene;4-nitrobenzene-1,2-diol
SMILESC1=CCCCC1.O=[N+]([O-])c1ccc(O)c(O)c1
InChIInChI=1S/C6H5NO4.C6H10/c8-5-2-1-4(7(10)11)3-6(5)9;1-2-4-6-5-3-1/h1-3,8-9H;1-2H,3-6H2
InChIKeyUYIHDRQVBPSFSA-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.12
Rot. Bonds1

About cyclohexene;4-nitrobenzene-1,2-diol

cyclohexene;4-nitrobenzene-1,2-diol (PubChem CID 174564201) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is cyclohexene;4-nitrobenzene-1,2-diol.

Molecular Properties

Compound Namecyclohexene;4-nitrobenzene-1,2-diol
PubChem CID174564201
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Namecyclohexene;4-nitrobenzene-1,2-diol
SMILESC1=CCCCC1.O=[N+]([O-])c1ccc(O)c(O)c1
InChIInChI=1S/C6H5NO4.C6H10/c8-5-2-1-4(7(10)11)3-6(5)9;1-2-4-6-5-3-1/h1-3,8-9H;1-2H,3-6H2
InChIKeyUYIHDRQVBPSFSA-UHFFFAOYSA-N
XLogP3.12
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

4-(2-hydroxy-4-nitrophenoxy)benzene-1,2-diol
CID 147971666
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
azane;2,4-dinitrophenol;hydrate
CID 174664401
potassium 2-chloro-4-nitrophenol
CID 71150199
2-cyclopropyl-4-nitrophenol
CID 58858109
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
2-ethyl-5-nitrophenol
CID 18980077
2-methyl-4-nitrophenol;molecular nitrogen
CID 166479227
copper;tetrakis(2,4-dinitrophenol);methanol
CID 11985774
2-bromo-5-nitrophenol;ethane
CID 177010307
2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
(1R,4Z,8E,12S)-N-(2-hydroxy-4-nitrophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7640466

Frequently Asked Questions

What is the IUPAC name of cyclohexene;4-nitrobenzene-1,2-diol?
The IUPAC name of cyclohexene;4-nitrobenzene-1,2-diol (CID 174564201) is cyclohexene;4-nitrobenzene-1,2-diol.
What is the SMILES notation for cyclohexene;4-nitrobenzene-1,2-diol?
The canonical SMILES for cyclohexene;4-nitrobenzene-1,2-diol is C1=CCCCC1.O=[N+]([O-])c1ccc(O)c(O)c1.
What is the InChIKey of cyclohexene;4-nitrobenzene-1,2-diol?
The InChIKey is UYIHDRQVBPSFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4.C6H10/c8-5-2-1-4(7(10)11)3-6(5)9;1-2-4-6-5-3-1/h1-3,8-9H;1-2H,3-6H2.
What are the key properties of cyclohexene;4-nitrobenzene-1,2-diol?
cyclohexene;4-nitrobenzene-1,2-diol has a molecular weight of 237.26 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene;4-nitrobenzene-1,2-diol is sourced from PubChem (CID 174564201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).