(2-nitrocyclohexyl)methylbenzene

C13H17NO2 — CID 14381723

IUPAC(2-nitrocyclohexyl)methylbenzene
SMILESO=[N+]([O-])C1CCCCC1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2
InChIKeyWVIDEUZAFMEQMK-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.06
Rot. Bonds3

About (2-nitrocyclohexyl)methylbenzene

(2-nitrocyclohexyl)methylbenzene (PubChem CID 14381723) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2-nitrocyclohexyl)methylbenzene.

Molecular Properties

Compound Name(2-nitrocyclohexyl)methylbenzene
PubChem CID14381723
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2-nitrocyclohexyl)methylbenzene
SMILESO=[N+]([O-])C1CCCCC1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2
InChIKeyWVIDEUZAFMEQMK-UHFFFAOYSA-N
XLogP3.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of (2-nitrocyclohexyl)methylbenzene?
The IUPAC name of (2-nitrocyclohexyl)methylbenzene (CID 14381723) is (2-nitrocyclohexyl)methylbenzene.
What is the SMILES notation for (2-nitrocyclohexyl)methylbenzene?
The canonical SMILES for (2-nitrocyclohexyl)methylbenzene is O=[N+]([O-])C1CCCCC1Cc1ccccc1.
What is the InChIKey of (2-nitrocyclohexyl)methylbenzene?
The InChIKey is WVIDEUZAFMEQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2.
What are the key properties of (2-nitrocyclohexyl)methylbenzene?
(2-nitrocyclohexyl)methylbenzene has a molecular weight of 219.28 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrocyclohexyl)methylbenzene is sourced from PubChem (CID 14381723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).