2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane

C17H29Cl — CID 79561514

IUPAC2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane
SMILESCC(C)C1CCC(Cl)C(CC2CC3CCC2C3)C1
InChIInChI=1S/C17H29Cl/c1-11(2)13-5-6-17(18)16(9-13)10-15-8-12-3-4-14(15)7-12/h11-17H,3-10H2,1-2H3
InChIKeyMCOJOZDLRYSBFB-UHFFFAOYSA-N
MW268.87 g/mol
LogP5.49
Rot. Bonds3

About 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane

2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 79561514) has the molecular formula C17H29Cl and a molecular weight of 268.87 g/mol. Its IUPAC name is 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane
PubChem CID79561514
Molecular FormulaC17H29Cl
Molecular Weight268.87 g/mol
Exact Mass268.20
IUPAC Name2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane
SMILESCC(C)C1CCC(Cl)C(CC2CC3CCC2C3)C1
InChIInChI=1S/C17H29Cl/c1-11(2)13-5-6-17(18)16(9-13)10-15-8-12-3-4-14(15)7-12/h11-17H,3-10H2,1-2H3
InChIKeyMCOJOZDLRYSBFB-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.87
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-bicyclo[2.2.1]heptanylmethyl)-4-propan-2-ylcyclohexyl]methyl]ethanamine
CID 81026249
2-[(3-chloro-2-methylcyclopentyl)methyl]bicyclo[2.2.1]heptane
CID 79550624
[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-propan-2-ylcyclohexyl)ethyl]hydrazine
CID 105232617
[2-(2-bicyclo[2.2.1]heptanyl)-4-propan-2-ylcyclohexyl]methanamine
CID 114247002
1-chloro-4-propan-2-yl-2-(2-propoxyethyl)cyclohexane
CID 106456044
1-[2-(2-bicyclo[2.2.1]heptanylmethyl)cyclobutyl]-N-methylmethanamine
CID 81017377
2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane
CID 79563064
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
(2R,4S)-2-propan-2-ylbicyclo[2.2.1]heptane
CID 58921505
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,3,5-trimethylbenzene
CID 63471293
1,3-dichloro-2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]benzene
CID 55191506

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane (CID 79561514) is 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane is CC(C)C1CCC(Cl)C(CC2CC3CCC2C3)C1.
What is the InChIKey of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is MCOJOZDLRYSBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29Cl/c1-11(2)13-5-6-17(18)16(9-13)10-15-8-12-3-4-14(15)7-12/h11-17H,3-10H2,1-2H3.
What are the key properties of 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane?
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 268.87 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 79561514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).