4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide

C13H15Br2NO2 — CID 113296216

IUPAC4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CCBr)C1CC1
InChIInChI=1S/C13H15Br2NO2/c1-18-12-8-9(15)2-5-11(12)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeySMIAYUBZNOFIBD-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.46
Rot. Bonds5

About 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide

4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide (PubChem CID 113296216) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
PubChem CID113296216
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Name4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide
SMILESCOc1cc(Br)ccc1C(=O)N(CCBr)C1CC1
InChIInChI=1S/C13H15Br2NO2/c1-18-12-8-9(15)2-5-11(12)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3
InChIKeySMIAYUBZNOFIBD-UHFFFAOYSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide?
The IUPAC name of 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide (CID 113296216) is 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide.
What is the SMILES notation for 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide?
The canonical SMILES for 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide is COc1cc(Br)ccc1C(=O)N(CCBr)C1CC1.
What is the InChIKey of 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide?
The InChIKey is SMIAYUBZNOFIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c1-18-12-8-9(15)2-5-11(12)13(17)16(7-6-14)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3.
What are the key properties of 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide?
4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide has a molecular weight of 377.08 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-bromoethyl)-N-cyclopropyl-2-methoxybenzamide is sourced from PubChem (CID 113296216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).