2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane

C16H21ClO2 — CID 63429581

IUPAC2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(OC)c(C(Cl)C2CC3CCC2C3)c1
InChIInChI=1S/C16H21ClO2/c1-18-12-5-6-15(19-2)14(9-12)16(17)13-8-10-3-4-11(13)7-10/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3
InChIKeyMDMIWNNOVXXBMY-UHFFFAOYSA-N
MW280.80 g/mol
LogP4.42
Rot. Bonds4

About 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane

2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 63429581) has the molecular formula C16H21ClO2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID63429581
Molecular FormulaC16H21ClO2
Molecular Weight280.80 g/mol
Exact Mass280.12
IUPAC Name2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(OC)c(C(Cl)C2CC3CCC2C3)c1
InChIInChI=1S/C16H21ClO2/c1-18-12-5-6-15(19-2)14(9-12)16(17)13-8-10-3-4-11(13)7-10/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3
InChIKeyMDMIWNNOVXXBMY-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
2-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63447813
3-[chloro-(2,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 79762632
2-bicyclo[2.2.1]heptanyl-(5-chloro-2-methoxyphenyl)methanol
CID 113383462
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
2-bicyclo[2.2.1]heptanyl-(3,4-dimethoxyphenyl)methanamine
CID 61364735
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
2-[chloro-(2,5-dimethoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 106893752
2-(1-chloro-2-cyclopentylethyl)-1,4-dimethoxybenzene
CID 63429282
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63438798
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dimethoxybenzamide
CID 98288796
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane (CID 63429581) is 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane is COc1ccc(OC)c(C(Cl)C2CC3CCC2C3)c1.
What is the InChIKey of 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is MDMIWNNOVXXBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO2/c1-18-12-5-6-15(19-2)14(9-12)16(17)13-8-10-3-4-11(13)7-10/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane?
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 280.80 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63429581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).