N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide

C12H12BrCl2NO — CID 115456401

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide
SMILESO=C(NCC1(CBr)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12BrCl2NO/c13-6-12(3-4-12)7-16-11(17)8-1-2-9(14)10(15)5-8/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyOXBXBGZZFJDLNI-UHFFFAOYSA-N
MW337.04 g/mol
LogP3.90
Rot. Bonds4

About N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide (PubChem CID 115456401) has the molecular formula C12H12BrCl2NO and a molecular weight of 337.04 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide
PubChem CID115456401
Molecular FormulaC12H12BrCl2NO
Molecular Weight337.04 g/mol
Exact Mass334.95
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide
SMILESO=C(NCC1(CBr)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12BrCl2NO/c13-6-12(3-4-12)7-16-11(17)8-1-2-9(14)10(15)5-8/h1-2,5H,3-4,6-7H2,(H,16,17)
InChIKeyOXBXBGZZFJDLNI-UHFFFAOYSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.04
LogP ≤ 53.90
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

N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chloro-4-methylbenzamide
CID 115456438
N-[[1-(bromomethyl)cyclohexyl]methyl]-3-chloro-4-hydroxybenzamide
CID 103969636
3,4-dichloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 115363928
N-[[1-(bromomethyl)cyclopropyl]methyl]-3-chlorobenzamide
CID 115456213
3-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 103842937
N-[[1-(bromomethyl)cyclopentyl]methyl]-2-chloro-5-hydroxybenzamide
CID 106503177
4-bromo-3-chloro-N-[[1-(chloromethyl)cyclopentyl]methyl]benzamide
CID 113294779
N-[[1-(bromomethyl)cyclopentyl]methyl]pyridine-4-carboxamide
CID 115364322
4-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-3-fluorobenzamide
CID 103969816
3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
CID 107994133
N-[[1-(bromomethyl)cyclohexyl]methyl]-4-propan-2-ylbenzamide
CID 103969744
3,5-dibromo-N-[[1-(bromomethyl)cyclopentyl]methyl]benzamide
CID 107975182

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide (CID 115456401) is N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide is O=C(NCC1(CBr)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide?
The InChIKey is OXBXBGZZFJDLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO/c13-6-12(3-4-12)7-16-11(17)8-1-2-9(14)10(15)5-8/h1-2,5H,3-4,6-7H2,(H,16,17).
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide has a molecular weight of 337.04 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 115456401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).