1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane

C13H23NO2 — CID 104575812

IUPAC1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane
SMILESCC(=CC1CCC(C(C)(C)C)CC1)[N+](=O)[O-]
InChIInChI=1S/C13H23NO2/c1-10(14(15)16)9-11-5-7-12(8-6-11)13(2,3)4/h9,11-12H,5-8H2,1-4H3
InChIKeyLQMCMAAAJODALP-UHFFFAOYSA-N
MW225.33 g/mol
LogP4.02
Rot. Bonds2

About 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane

1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane (PubChem CID 104575812) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane
PubChem CID104575812
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane
SMILESCC(=CC1CCC(C(C)(C)C)CC1)[N+](=O)[O-]
InChIInChI=1S/C13H23NO2/c1-10(14(15)16)9-11-5-7-12(8-6-11)13(2,3)4/h9,11-12H,5-8H2,1-4H3
InChIKeyLQMCMAAAJODALP-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 54.02
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

(Z)-3-(4-tert-butylcyclohexyl)-2-methylprop-2-enoic acid
CID 20611019
[(E)-2-nitrobut-1-enyl]cyclopropane
CID 62313805
(1S)-3-tert-butylcyclopentane-1-carbaldehyde
CID 176741692
methyl (E)-3-(4-tert-butylcyclohexyl)prop-2-enoate
CID 104575626
(3-methyl-2-nitrobut-1-enyl)cycloheptane
CID 115347820
1,4-ditert-butylcycloheptane
CID 58579546
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
3-[4-(2-cyclohexylpropan-2-yl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084322
(E)-4-bromo-2,4-dinitropent-2-ene
CID 139243881
4-tert-butylcyclohexan-1-ol;methane
CID 159612628
acetic acid;tert-butylcyclohexane
CID 69013500
trans-(1R,3R)-3-(2-nitropropan-2-yl)cyclohexan-1-ol
CID 69431106

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane?
The IUPAC name of 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane (CID 104575812) is 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane?
The canonical SMILES for 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane is CC(=CC1CCC(C(C)(C)C)CC1)[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane?
The InChIKey is LQMCMAAAJODALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(14(15)16)9-11-5-7-12(8-6-11)13(2,3)4/h9,11-12H,5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane?
1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane has a molecular weight of 225.33 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane is sourced from PubChem (CID 104575812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).