1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane

C14H12N6O12 — CID 154135688

IUPAC1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
SMILESO=[N+]([O-])C1([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C(C=Cc2ccccc2)C([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C14H12N6O12/c21-15(22)12(16(23)24)8-13(17(25)26,18(27)28)11(7-6-10-4-2-1-3-5-10)14(9-12,19(29)30)20(31)32/h1-7,11H,8-9H2
InChIKeyQLYNAAKKYUZEGZ-UHFFFAOYSA-N
MW456.28 g/mol
LogP0.86
Rot. Bonds8

About 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane

1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane (PubChem CID 154135688) has the molecular formula C14H12N6O12 and a molecular weight of 456.28 g/mol. Its IUPAC name is 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane.

Molecular Properties

Compound Name1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
PubChem CID154135688
Molecular FormulaC14H12N6O12
Molecular Weight456.28 g/mol
Exact Mass456.05
IUPAC Name1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane
SMILESO=[N+]([O-])C1([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C(C=Cc2ccccc2)C([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C14H12N6O12/c21-15(22)12(16(23)24)8-13(17(25)26,18(27)28)11(7-6-10-4-2-1-3-5-10)14(9-12,19(29)30)20(31)32/h1-7,11H,8-9H2
InChIKeyQLYNAAKKYUZEGZ-UHFFFAOYSA-N
XLogP0.86
TPSA258.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.28
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
(3S,4R,5S)-4-nitro-3-phenyl-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 132918845
(1S,3S)-2-[(E)-2-phenylethenyl]-1,3-dithiolane 1,3-dioxide
CID 10421779
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
1,1,3,3,5,5-hexanitrocyclohexane
CID 161094538
2-[(E)-2-phenylethenyl]cyclopropan-1-amine;hydrochloride
CID 122640919
(3S,4R,5S)-3-[(E)-2-(4-bromophenyl)ethenyl]-4-nitro-5-phenylcyclohexan-1-one
CID 139048530
[(E)-2-nitro-2-(1-nitro-2-phenylcyclopropyl)ethenyl]benzene
CID 101168619
5-hydroxy-6-nitro-7-[(E)-2-phenylethenyl]bicyclo[3.2.1]octan-2-one
CID 102205279
diazanium;5,5-diamino-2-(2-phenylethenyl)cyclohex-3-ene-1,1-disulfonate
CID 153326071

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane?
The IUPAC name of 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane (CID 154135688) is 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane.
What is the SMILES notation for 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane?
The canonical SMILES for 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane is O=[N+]([O-])C1([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C(C=Cc2ccccc2)C([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane?
The InChIKey is QLYNAAKKYUZEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O12/c21-15(22)12(16(23)24)8-13(17(25)26,18(27)28)11(7-6-10-4-2-1-3-5-10)14(9-12,19(29)30)20(31)32/h1-7,11H,8-9H2.
What are the key properties of 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane?
1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane has a molecular weight of 456.28 g/mol, XLogP of 0.86, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,5,5-hexanitro-2-(2-phenylethenyl)cyclohexane is sourced from PubChem (CID 154135688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).