N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide

C13H14BrClINO — CID 103212533

IUPACN-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide
SMILESO=C(NCC1CCCC1Br)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14BrClINO/c14-10-3-1-2-9(10)7-17-13(18)8-4-5-12(16)11(15)6-8/h4-6,9-10H,1-3,7H2,(H,17,18)
InChIKeyOBUFTCRGDTZVMJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.24
Rot. Bonds3

About N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide

N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide (PubChem CID 103212533) has the molecular formula C13H14BrClINO and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide.

Molecular Properties

Compound NameN-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide
PubChem CID103212533
Molecular FormulaC13H14BrClINO
Molecular Weight442.52 g/mol
Exact Mass440.90
IUPAC NameN-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide
SMILESO=C(NCC1CCCC1Br)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H14BrClINO/c14-10-3-1-2-9(10)7-17-13(18)8-4-5-12(16)11(15)6-8/h4-6,9-10H,1-3,7H2,(H,17,18)
InChIKeyOBUFTCRGDTZVMJ-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
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

3-chloro-N-[(2-hydroxycyclohexyl)methyl]-4-iodobenzamide
CID 103736731
N-[(3-bromocyclohexyl)methyl]-3-chloro-4-iodobenzamide
CID 114147750
N-[(2-bromocyclohexyl)methyl]-4-iodobenzamide
CID 114312139
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 114313884
3-chloro-4-iodo-N-(pyrrolidin-2-ylmethyl)benzamide
CID 103806363
4-bromo-N-[(2-bromocyclopentyl)methyl]-3-fluorobenzamide
CID 113275433
N-[(2-bromocyclopentyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 113275372
N-[(2-bromocyclopentyl)methyl]-3-chlorothiophene-2-carboxamide
CID 114313867
4-bromo-N-[(2-bromocyclohexyl)methyl]benzamide
CID 113275135
2-[[(4-bromo-3-chlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81290637
4-bromo-N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276202
N-[(2-bromocyclopentyl)methyl]pyridine-4-carboxamide
CID 114313873

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide?
The IUPAC name of N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide (CID 103212533) is N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide.
What is the SMILES notation for N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide?
The canonical SMILES for N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide is O=C(NCC1CCCC1Br)c1ccc(I)c(Cl)c1.
What is the InChIKey of N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide?
The InChIKey is OBUFTCRGDTZVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClINO/c14-10-3-1-2-9(10)7-17-13(18)8-4-5-12(16)11(15)6-8/h4-6,9-10H,1-3,7H2,(H,17,18).
What are the key properties of N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide?
N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide has a molecular weight of 442.52 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclopentyl)methyl]-3-chloro-4-iodobenzamide is sourced from PubChem (CID 103212533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).