6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane

C27H24N2O5 — CID 90487101

IUPAC6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane
SMILESCC1(C)C2(c3ccccc3)C3CC(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3C12c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-25(2)26(17-9-5-3-6-10-17)20-16-23(24(20)27(25,26)18-11-7-4-8-12-18)34-22-14-13-19(28(30)31)15-21(22)29(32)33/h3-15,20,23-24H,16H2,1-2H3
InChIKeyPKVJOCRCDBBKCX-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.82
Rot. Bonds6

About 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane

6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane (PubChem CID 90487101) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane.

Molecular Properties

Compound Name6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane
PubChem CID90487101
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane
SMILESCC1(C)C2(c3ccccc3)C3CC(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3C12c1ccccc1
InChIInChI=1S/C27H24N2O5/c1-25(2)26(17-9-5-3-6-10-17)20-16-23(24(20)27(25,26)18-11-7-4-8-12-18)34-22-14-13-19(28(30)31)15-21(22)29(32)33/h3-15,20,23-24H,16H2,1-2H3
InChIKeyPKVJOCRCDBBKCX-UHFFFAOYSA-N
XLogP5.82
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2,4-dinitrophenoxy)-iodo-methyl-λ3-iodane
CID 163826627
3-(2,4-dinitrophenoxy)-4-methylpiperidine
CID 102954668
(1R,2S,4S,5S,6R)-5-(2,4-dinitrophenoxy)tricyclo[4.2.0.02,4]octane
CID 125028748
1-(2,4-dinitrophenyl)-2-methyl-2-phenylaziridine
CID 102373762
2-cyclopropyl-2-(2,4-dinitrophenoxy)-N-methyl-2-phenylethanamine
CID 118210723
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
(2,4-dinitrophenyl) (E)-2-phenylethenesulfonate
CID 10593983
3-(2,4-dinitrophenoxy)thiolane 1,1-dioxide
CID 3713141
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane?
The IUPAC name of 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane (CID 90487101) is 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane.
What is the SMILES notation for 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane?
The canonical SMILES for 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane is CC1(C)C2(c3ccccc3)C3CC(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])C3C12c1ccccc1.
What is the InChIKey of 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane?
The InChIKey is PKVJOCRCDBBKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-25(2)26(17-9-5-3-6-10-17)20-16-23(24(20)27(25,26)18-11-7-4-8-12-18)34-22-14-13-19(28(30)31)15-21(22)29(32)33/h3-15,20,23-24H,16H2,1-2H3.
What are the key properties of 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane?
6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane has a molecular weight of 456.50 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dinitrophenoxy)-3,3-dimethyl-2,4-diphenyltricyclo[3.2.0.02,4]heptane is sourced from PubChem (CID 90487101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).