[2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone

C28H44ClNO3 — CID 155631162

IUPAC[2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone
SMILESO=C(C1CCC([N+](=O)[O-])CC1)C1CC2CCCCC2C(C2CCCCC2Cl)C2CCCCC12
InChIInChI=1S/C28H44ClNO3/c29-26-12-6-5-11-24(26)27-21-8-2-1-7-19(21)17-25(22-9-3-4-10-23(22)27)28(31)18-13-15-20(16-14-18)30(32)33/h18-27H,1-17H2
InChIKeyXWQOUGAVYWXKDR-UHFFFAOYSA-N
MW478.12 g/mol
LogP7.44
Rot. Bonds4

About [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone

[2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone (PubChem CID 155631162) has the molecular formula C28H44ClNO3 and a molecular weight of 478.12 g/mol. Its IUPAC name is [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone.

Molecular Properties

Compound Name[2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone
PubChem CID155631162
Molecular FormulaC28H44ClNO3
Molecular Weight478.12 g/mol
Exact Mass477.30
IUPAC Name[2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone
SMILESO=C(C1CCC([N+](=O)[O-])CC1)C1CC2CCCCC2C(C2CCCCC2Cl)C2CCCCC12
InChIInChI=1S/C28H44ClNO3/c29-26-12-6-5-11-24(26)27-21-8-2-1-7-19(21)17-25(22-9-3-4-10-23(22)27)28(31)18-13-15-20(16-14-18)30(32)33/h18-27H,1-17H2
InChIKeyXWQOUGAVYWXKDR-UHFFFAOYSA-N
XLogP7.44
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 10797214
4-[[4-[(4-nitrocyclohexyl)methyl]cyclohexyl]methyl]cyclohexane-1-carbonyl chloride
CID 22899662
cyclohexyl-(4-cyclopentylcyclohexyl)methanone
CID 141495223
1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonyl chloride
CID 142043331
1-chloro-2-cyclopentylcycloheptane
CID 63511633
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;nitric acid
CID 20519095
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(cyclohexyl)methanone
CID 114962205
2-iodo-4-nitrocyclohexane-1-carboxylic acid
CID 140543302
[4-[4-[3-[14-[3-[4-[4-(cyclohexanecarbonyl)cyclohexyl]cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosan-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-cyclohexylmethanone
CID 140888745
2-(2-chlorocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
CID 44558271
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-ethylcyclohexyl)methanone
CID 114975947
3-nitrobicyclo[3.2.0]heptane
CID 147227399

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone?
The IUPAC name of [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone (CID 155631162) is [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone.
What is the SMILES notation for [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone?
The canonical SMILES for [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone is O=C(C1CCC([N+](=O)[O-])CC1)C1CC2CCCCC2C(C2CCCCC2Cl)C2CCCCC12.
What is the InChIKey of [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone?
The InChIKey is XWQOUGAVYWXKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44ClNO3/c29-26-12-6-5-11-24(26)27-21-8-2-1-7-19(21)17-25(22-9-3-4-10-23(22)27)28(31)18-13-15-20(16-14-18)30(32)33/h18-27H,1-17H2.
What are the key properties of [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone?
[2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone has a molecular weight of 478.12 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorocyclohexyl)-9-tricyclo[9.4.0.03,8]pentadecanyl]-(4-nitrocyclohexyl)methanone is sourced from PubChem (CID 155631162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).