1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane

C13H22N2O4 — CID 10468354

IUPAC1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane
SMILESO=[N+]([O-])C1CCC(CC2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C13H22N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h10-13H,1-9H2
InChIKeyXJQIIGJBBLINHD-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.05
Rot. Bonds4

About 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane

1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane (PubChem CID 10468354) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane.

Molecular Properties

Compound Name1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane
PubChem CID10468354
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane
SMILESO=[N+]([O-])C1CCC(CC2CCC([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C13H22N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h10-13H,1-9H2
InChIKeyXJQIIGJBBLINHD-UHFFFAOYSA-N
XLogP3.05
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane?
The IUPAC name of 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane (CID 10468354) is 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane.
What is the SMILES notation for 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane?
The canonical SMILES for 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane is O=[N+]([O-])C1CCC(CC2CCC([N+](=O)[O-])CC2)CC1.
What is the InChIKey of 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane?
The InChIKey is XJQIIGJBBLINHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h10-13H,1-9H2.
What are the key properties of 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane?
1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane has a molecular weight of 270.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(4-nitrocyclohexyl)methyl]cyclohexane is sourced from PubChem (CID 10468354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).