nitrocyclohexane

C6H11NO2 — CID 14285

IUPACnitrocyclohexane
SMILESO=[N+]([O-])C1CCCCC1
InChIInChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyNJNQUTDUIPVROZ-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.60
Rot. Bonds1

About nitrocyclohexane

nitrocyclohexane (PubChem CID 14285) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is nitrocyclohexane.

Molecular Properties

Compound Namenitrocyclohexane
PubChem CID14285
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namenitrocyclohexane
SMILESO=[N+]([O-])C1CCCCC1
InChIInChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyNJNQUTDUIPVROZ-UHFFFAOYSA-N
XLogP1.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Nitroheptane
CID 160538
2-Nitrohexane
CID 536519
Nitrosocyclohexane
CID 11768540
1-Fluoro-2-nitrocyclohexane
CID 12452778
1-Nitrobutane ethyl ester
CID 21274669
trans-(1R,2R)-1-fluoro-2-nitrocyclohexane
CID 45090397
1,3,5-Trinitrocyclohexane
CID 4228348
5-Nitroheptane
CID 12564850
2-Nitronitrosocyclohexane
CID 13262572
1,4-Dinitrocyclohexane
CID 15047133
Dihydroxy cyclohexylamine
CID 19748374
1,3-Dinitrocyclohexane
CID 23319783

Frequently Asked Questions

What is the IUPAC name of nitrocyclohexane?
The IUPAC name of nitrocyclohexane (CID 14285) is nitrocyclohexane.
What is the SMILES notation for nitrocyclohexane?
The canonical SMILES for nitrocyclohexane is O=[N+]([O-])C1CCCCC1.
What is the InChIKey of nitrocyclohexane?
The InChIKey is NJNQUTDUIPVROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2.
What are the key properties of nitrocyclohexane?
nitrocyclohexane has a molecular weight of 129.16 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nitrocyclohexane is sourced from PubChem (CID 14285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).