1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane

C12H21BrO — CID 62113706

IUPAC1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane
SMILESBrCC1(OCC2CC2)CCCCCC1
InChIInChI=1S/C12H21BrO/c13-10-12(14-9-11-5-6-11)7-3-1-2-4-8-12/h11H,1-10H2
InChIKeyXMOGRBPQLSANEV-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.90
Rot. Bonds4

About 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane

1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane (PubChem CID 62113706) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane
PubChem CID62113706
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane
SMILESBrCC1(OCC2CC2)CCCCCC1
InChIInChI=1S/C12H21BrO/c13-10-12(14-9-11-5-6-11)7-3-1-2-4-8-12/h11H,1-10H2
InChIKeyXMOGRBPQLSANEV-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(Bromomethyl)-1-oxaspiro[4.6]undecane
CID 130582517
2-Bromomethyl-1-oxaspiro-[2.6]nonane
CID 10513046
1-Bromo-7-ethoxy-3,7-dimethyloctane
CID 22749742
1-Bromo-9-ethoxy-4,9-dimethylundecane
CID 22749782
1-Bromo-3,7-dimethyl-7-propoxyoctane
CID 13069680
1-(Bromomethyl)-1-octoxycycloheptane
CID 55192104
1-(Bromomethyl)-1-(cyclohexylmethoxy)cycloheptane
CID 55193061
1-(Bromomethyl)-1-heptoxycycloheptane
CID 55193628
1-Bromo-2-(2-ethoxyethyl)cycloheptane
CID 61732911
1-Bromo-2-(2-propan-2-yloxyethyl)cycloheptane
CID 61733313
3-(((1-(Bromomethyl)cycloheptyl)oxy)methyl)tetrahydrofuran
CID 62108522
1-(Bromomethyl)-1-(2-methylpropoxy)cycloheptane
CID 62112365

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane (CID 62113706) is 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane is BrCC1(OCC2CC2)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane?
The InChIKey is XMOGRBPQLSANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c13-10-12(14-9-11-5-6-11)7-3-1-2-4-8-12/h11H,1-10H2.
What are the key properties of 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane?
1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane has a molecular weight of 261.20 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(cyclopropylmethoxy)cycloheptane is sourced from PubChem (CID 62113706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).