cyclohexane;ethene;nitrobenzene

C18H29NO2 — CID 174971101

IUPACcyclohexane;ethene;nitrobenzene
SMILESC1CCCCC1.C=C.C=C.C=C.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C6H12.3C2H4/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2/h1-5H;1-6H2;3*1-2H2
InChIKeyNQKJHYAKVMQBKD-UHFFFAOYSA-N
MW291.44 g/mol
LogP6.34
Rot. Bonds1

About cyclohexane;ethene;nitrobenzene

cyclohexane;ethene;nitrobenzene (PubChem CID 174971101) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is cyclohexane;ethene;nitrobenzene.

Molecular Properties

Compound Namecyclohexane;ethene;nitrobenzene
PubChem CID174971101
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namecyclohexane;ethene;nitrobenzene
SMILESC1CCCCC1.C=C.C=C.C=C.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C6H12.3C2H4/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2/h1-5H;1-6H2;3*1-2H2
InChIKeyNQKJHYAKVMQBKD-UHFFFAOYSA-N
XLogP6.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 56.34
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

azane;nitrobenzene
CID 23197461
arsane;nitrobenzene
CID 174282180
benzene;iron;nitrobenzene
CID 174446919
calcium nitrobenzene
CID 67916702
azanium nitrobenzene
CID 22989049
iron(3+);nitrobenzene;trichloride
CID 70503336
magnesium;hydride;nitrobenzene
CID 173371093
iron;methane;nitrobenzene
CID 175081715
nitrobenzene;sulfanol
CID 174553859
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
carbon dioxide;nitrobenzene
CID 163592574

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethene;nitrobenzene?
The IUPAC name of cyclohexane;ethene;nitrobenzene (CID 174971101) is cyclohexane;ethene;nitrobenzene.
What is the SMILES notation for cyclohexane;ethene;nitrobenzene?
The canonical SMILES for cyclohexane;ethene;nitrobenzene is C1CCCCC1.C=C.C=C.C=C.O=[N+]([O-])c1ccccc1.
What is the InChIKey of cyclohexane;ethene;nitrobenzene?
The InChIKey is NQKJHYAKVMQBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C6H12.3C2H4/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2/h1-5H;1-6H2;3*1-2H2.
What are the key properties of cyclohexane;ethene;nitrobenzene?
cyclohexane;ethene;nitrobenzene has a molecular weight of 291.44 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethene;nitrobenzene is sourced from PubChem (CID 174971101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).