methyl 4-(bromomethyl)cyclohexane-1-carboxylate

C9H15BrO2 — CID 19688454

IUPACmethyl 4-(bromomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CBr)CC1
InChIInChI=1S/C9H15BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-6H2,1H3
InChIKeyBXJXDCCSZTVLTR-UHFFFAOYSA-N
MW235.12 g/mol
LogP2.36
Rot. Bonds2

About methyl 4-(bromomethyl)cyclohexane-1-carboxylate

methyl 4-(bromomethyl)cyclohexane-1-carboxylate (PubChem CID 19688454) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is methyl 4-(bromomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)cyclohexane-1-carboxylate
PubChem CID19688454
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Namemethyl 4-(bromomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CBr)CC1
InChIInChI=1S/C9H15BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-6H2,1H3
InChIKeyBXJXDCCSZTVLTR-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(bromomethyl)cyclohexane-1-carboxylate (CID 19688454) is methyl 4-(bromomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(bromomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(bromomethyl)cyclohexane-1-carboxylate is COC(=O)C1CCC(CBr)CC1.
What is the InChIKey of methyl 4-(bromomethyl)cyclohexane-1-carboxylate?
The InChIKey is BXJXDCCSZTVLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-6H2,1H3.
What are the key properties of methyl 4-(bromomethyl)cyclohexane-1-carboxylate?
methyl 4-(bromomethyl)cyclohexane-1-carboxylate has a molecular weight of 235.12 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 19688454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).