N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide

C9H9Br2NO2 — CID 115193399

IUPACN-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
SMILESCOc1ccc(Br)cc1N(C)C(=O)Br
InChIInChI=1S/C9H9Br2NO2/c1-12(9(11)13)7-5-6(10)3-4-8(7)14-2/h3-5H,1-2H3
InChIKeySAMKQQNTQGUFOU-UHFFFAOYSA-N
MW322.98 g/mol
LogP3.41
Rot. Bonds2

About N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide

N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide (PubChem CID 115193399) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
PubChem CID115193399
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC NameN-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
SMILESCOc1ccc(Br)cc1N(C)C(=O)Br
InChIInChI=1S/C9H9Br2NO2/c1-12(9(11)13)7-5-6(10)3-4-8(7)14-2/h3-5H,1-2H3
InChIKeySAMKQQNTQGUFOU-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 115166038
2-amino-N-(5-bromo-2-methoxyphenyl)-N-methylacetamide
CID 82502070
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
3-(5-bromo-2-methoxy-N-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163982
N-(5-bromo-2-methoxyphenyl)-3-chloro-N-methylpropanamide
CID 115162399
N-(5-bromo-2-methoxyphenyl)-N-methyl-3-sulfanylpropanamide
CID 115167730
N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186443
2-amino-N-(5-bromo-2-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179710
3-amino-N-(5-bromo-2-methoxyphenyl)-N,2-dimethylpropanamide
CID 115153548
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 115182600
1-(aminomethyl)-N-(5-bromo-2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
CID 115183487
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide (CID 115193399) is N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide is COc1ccc(Br)cc1N(C)C(=O)Br.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide?
The InChIKey is SAMKQQNTQGUFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-12(9(11)13)7-5-6(10)3-4-8(7)14-2/h3-5H,1-2H3.
What are the key properties of N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide?
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide has a molecular weight of 322.98 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide is sourced from PubChem (CID 115193399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).