2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane

C13H23Cl — CID 79563064

IUPAC2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane
SMILESCC(C)C(Cl)CCC1CC2CCC1C2
InChIInChI=1S/C13H23Cl/c1-9(2)13(14)6-5-12-8-10-3-4-11(12)7-10/h9-13H,3-8H2,1-2H3
InChIKeyAUQKYWKXVDRFMK-UHFFFAOYSA-N
MW214.78 g/mol
LogP4.47
Rot. Bonds4

About 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane

2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane (PubChem CID 79563064) has the molecular formula C13H23Cl and a molecular weight of 214.78 g/mol. Its IUPAC name is 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane
PubChem CID79563064
Molecular FormulaC13H23Cl
Molecular Weight214.78 g/mol
Exact Mass214.15
IUPAC Name2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane
SMILESCC(C)C(Cl)CCC1CC2CCC1C2
InChIInChI=1S/C13H23Cl/c1-9(2)13(14)6-5-12-8-10-3-4-11(12)7-10/h9-13H,3-8H2,1-2H3
InChIKeyAUQKYWKXVDRFMK-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.78
LogP ≤ 54.47
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

(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
6-(2-bicyclo[2.2.1]heptanyl)-N,2-dimethylhexan-3-amine
CID 79550883
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
N-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]propan-2-amine
CID 43163798
4-(2-bicyclo[2.2.1]heptanyl)-1-methoxybutan-2-amine
CID 79558016
2-(4-bromo-5,5-dimethylhexyl)bicyclo[2.2.1]heptane
CID 79550170
N'-[4-(2-bicyclo[2.2.1]heptanyl)butan-2-yl]acetohydrazide
CID 24832514
(1S,2S,4S)-2-butylbicyclo[2.2.1]heptane
CID 177495846
4-(2-methyl-3-bicyclo[3.2.1]octanyl)butan-2-amine
CID 170260434
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 14043124
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
(1R,2S,4S)-2-(chloromethyl)bicyclo[2.2.1]heptane
CID 55301828

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane (CID 79563064) is 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane is CC(C)C(Cl)CCC1CC2CCC1C2.
What is the InChIKey of 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane?
The InChIKey is AUQKYWKXVDRFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23Cl/c1-9(2)13(14)6-5-12-8-10-3-4-11(12)7-10/h9-13H,3-8H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane?
2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane has a molecular weight of 214.78 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylpentyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 79563064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).