2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide

C13H14BrClINO — CID 106366054

IUPAC2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide
SMILESO=C(NC1CCCC1CCl)c1cc(I)ccc1Br
InChIInChI=1S/C13H14BrClINO/c14-11-5-4-9(16)6-10(11)13(18)17-12-3-1-2-8(12)7-15/h4-6,8,12H,1-3,7H2,(H,17,18)
InChIKeyNMPPVFCDZAAKAX-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.19
Rot. Bonds3

About 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide

2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide (PubChem CID 106366054) has the molecular formula C13H14BrClINO and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide
PubChem CID106366054
Molecular FormulaC13H14BrClINO
Molecular Weight442.52 g/mol
Exact Mass440.90
IUPAC Name2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide
SMILESO=C(NC1CCCC1CCl)c1cc(I)ccc1Br
InChIInChI=1S/C13H14BrClINO/c14-11-5-4-9(16)6-10(11)13(18)17-12-3-1-2-8(12)7-15/h4-6,8,12H,1-3,7H2,(H,17,18)
InChIKeyNMPPVFCDZAAKAX-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[2-(chloromethyl)cyclohexyl]benzamide
CID 106367028
2-bromo-N-[2-(chloromethyl)cyclohexyl]-5-fluorobenzamide
CID 106366697
2-bromo-N-[2-(bromomethyl)cyclopentyl]-5-chlorobenzamide
CID 106366480
2-bromo-N-[2-(chloromethyl)cyclopentyl]furan-3-carboxamide
CID 106365773
5-chloro-N-[2-(chloromethyl)cyclopentyl]-2-fluorobenzamide
CID 106366136
N-[2-(chloromethyl)cyclopentyl]-2,5-difluorobenzamide
CID 106365784
N-[2-(chloromethyl)cyclohexyl]-2,5-dihydroxybenzamide
CID 114179613
N-[2-(chloromethyl)cyclopentyl]benzamide
CID 106365726
N-[2-(chloromethyl)cyclopentyl]-2,3-dimethylbenzamide
CID 114179397
3,5-dichloro-N-[2-(chloromethyl)cyclopentyl]benzamide
CID 106366031
N-(2-aminocyclopentyl)-2-hydroxy-5-iodobenzamide
CID 107732083
4-chloro-N-[2-(chloromethyl)cyclohexyl]-2-methylbenzamide
CID 114179592

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide?
The IUPAC name of 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide (CID 106366054) is 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide is O=C(NC1CCCC1CCl)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide?
The InChIKey is NMPPVFCDZAAKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClINO/c14-11-5-4-9(16)6-10(11)13(18)17-12-3-1-2-8(12)7-15/h4-6,8,12H,1-3,7H2,(H,17,18).
What are the key properties of 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide?
2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(chloromethyl)cyclopentyl]-5-iodobenzamide is sourced from PubChem (CID 106366054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).