4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide

C13H19Br2NO — CID 141380940

IUPAC4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide
SMILESCNC(=O)CCCC1=CCC(CBr)(CBr)C=C1
InChIInChI=1S/C13H19Br2NO/c1-16-12(17)4-2-3-11-5-7-13(9-14,10-15)8-6-11/h5-7H,2-4,8-10H2,1H3,(H,16,17)
InChIKeyBUWYYYCVUQCUPD-UHFFFAOYSA-N
MW365.11 g/mol
LogP3.57
Rot. Bonds6

About 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide

4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide (PubChem CID 141380940) has the molecular formula C13H19Br2NO and a molecular weight of 365.11 g/mol. Its IUPAC name is 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide
PubChem CID141380940
Molecular FormulaC13H19Br2NO
Molecular Weight365.11 g/mol
Exact Mass362.98
IUPAC Name4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide
SMILESCNC(=O)CCCC1=CCC(CBr)(CBr)C=C1
InChIInChI=1S/C13H19Br2NO/c1-16-12(17)4-2-3-11-5-7-13(9-14,10-15)8-6-11/h5-7H,2-4,8-10H2,1H3,(H,16,17)
InChIKeyBUWYYYCVUQCUPD-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.11
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide?
The IUPAC name of 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide (CID 141380940) is 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide?
The canonical SMILES for 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide is CNC(=O)CCCC1=CCC(CBr)(CBr)C=C1.
What is the InChIKey of 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide?
The InChIKey is BUWYYYCVUQCUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO/c1-16-12(17)4-2-3-11-5-7-13(9-14,10-15)8-6-11/h5-7H,2-4,8-10H2,1H3,(H,16,17).
What are the key properties of 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide?
4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide has a molecular weight of 365.11 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(bromomethyl)cyclohexa-1,5-dien-1-yl]-N-methylbutanamide is sourced from PubChem (CID 141380940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).