methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate

C10H10BrNO2 — CID 141150739

IUPACmethyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C#N)(CBr)C1
InChIInChI=1S/C10H10BrNO2/c1-14-9(13)8-3-2-4-10(5-8,6-11)7-12/h2-4H,5-6H2,1H3
InChIKeyHZOAHZIHSUOKBS-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.95
Rot. Bonds2

About methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate

methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate (PubChem CID 141150739) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate
PubChem CID141150739
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Namemethyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(C#N)(CBr)C1
InChIInChI=1S/C10H10BrNO2/c1-14-9(13)8-3-2-4-10(5-8,6-11)7-12/h2-4H,5-6H2,1H3
InChIKeyHZOAHZIHSUOKBS-UHFFFAOYSA-N
XLogP1.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 20531473
methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
CID 154225962
methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 13445040
methyl 4-(bromomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 143221663
methyl 1-oxido-2H-azepin-1-ium-3-carboxylate
CID 150031715
(5,5-dichlorocyclohexa-1,3-diene-1-carbonyl) 5,5-dichlorocyclohexa-1,3-diene-1-carboxylate
CID 87842641
5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 170986993
methyl 5-methylidenecyclohexa-1,3-diene-1-carboxylate
CID 175387361
ethane;methyl 4-methylcyclohexa-1,3-diene-1-carboxylate
CID 142945480
methyl 5-hydroxy-5-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 167074377
methyl (1E,3E)-cyclotetradeca-1,3-diene-1-carboxylate
CID 10988724
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate (CID 141150739) is methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(C#N)(CBr)C1.
What is the InChIKey of methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is HZOAHZIHSUOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-14-9(13)8-3-2-4-10(5-8,6-11)7-12/h2-4H,5-6H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate?
methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 256.10 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-5-cyanocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 141150739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).