2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide

C13H14Br2ClNO — CID 114026599

IUPAC2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide
SMILESO=C(NCC1(CCBr)CC1)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H14Br2ClNO/c14-6-5-13(3-4-13)8-17-12(18)10-7-9(16)1-2-11(10)15/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyXOTDYLXRVLIWHJ-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.40
Rot. Bonds5

About 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide

2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide (PubChem CID 114026599) has the molecular formula C13H14Br2ClNO and a molecular weight of 395.52 g/mol. Its IUPAC name is 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide
PubChem CID114026599
Molecular FormulaC13H14Br2ClNO
Molecular Weight395.52 g/mol
Exact Mass392.91
IUPAC Name2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide
SMILESO=C(NCC1(CCBr)CC1)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H14Br2ClNO/c14-6-5-13(3-4-13)8-17-12(18)10-7-9(16)1-2-11(10)15/h1-2,7H,3-6,8H2,(H,17,18)
InChIKeyXOTDYLXRVLIWHJ-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-chloro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 103712029
2-bromo-5-chloro-N-[(1-methylcyclopentyl)methyl]benzamide
CID 86901481
5-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-chlorobenzamide
CID 114758312
1-[[(2-bromo-5-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 103925713
2-bromo-5-chloro-N-ethylbenzamide
CID 18630175
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-chlorofuran-3-carboxamide
CID 106690207
5-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-iodobenzamide
CID 104957603
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-fluoro-4-hydroxybenzamide
CID 107677755
2-bromo-5-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 114750942
3-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 114758209
2-bromo-N-(6-bromohexyl)-5-chlorobenzamide
CID 114026635
2-bromo-5-chloro-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzamide
CID 78891040

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide?
The IUPAC name of 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide (CID 114026599) is 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide.
What is the SMILES notation for 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide?
The canonical SMILES for 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide is O=C(NCC1(CCBr)CC1)c1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide?
The InChIKey is XOTDYLXRVLIWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClNO/c14-6-5-13(3-4-13)8-17-12(18)10-7-9(16)1-2-11(10)15/h1-2,7H,3-6,8H2,(H,17,18).
What are the key properties of 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide?
2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide has a molecular weight of 395.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[1-(2-bromoethyl)cyclopropyl]methyl]-5-chlorobenzamide is sourced from PubChem (CID 114026599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).