2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane

C12H19NO2 — CID 168967432

IUPAC2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane
SMILESC=C(C)C1CCC(C(=C)C)C([N+](=O)[O-])C1
InChIInChI=1S/C12H19NO2/c1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15/h10-12H,1,3,5-7H2,2,4H3
InChIKeyGYLRGUVVCKEPFI-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.20
Rot. Bonds3

About 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane

2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane (PubChem CID 168967432) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane.

Molecular Properties

Compound Name2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane
PubChem CID168967432
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane
SMILESC=C(C)C1CCC(C(=C)C)C([N+](=O)[O-])C1
InChIInChI=1S/C12H19NO2/c1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15/h10-12H,1,3,5-7H2,2,4H3
InChIKeyGYLRGUVVCKEPFI-UHFFFAOYSA-N
XLogP3.20
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane?
The IUPAC name of 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane (CID 168967432) is 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane.
What is the SMILES notation for 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane?
The canonical SMILES for 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane is C=C(C)C1CCC(C(=C)C)C([N+](=O)[O-])C1.
What is the InChIKey of 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane?
The InChIKey is GYLRGUVVCKEPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15/h10-12H,1,3,5-7H2,2,4H3.
What are the key properties of 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane?
2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane has a molecular weight of 209.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1,4-bis(prop-1-en-2-yl)cyclohexane is sourced from PubChem (CID 168967432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).