N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide

C11H14BrNO3 — CID 115193445

IUPACN-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide
SMILESCOc1cc(C)c(N(C)C(=O)Br)cc1OC
InChIInChI=1S/C11H14BrNO3/c1-7-5-9(15-3)10(16-4)6-8(7)13(2)11(12)14/h5-6H,1-4H3
InChIKeyPYDGPVAJKVCNGI-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.96
Rot. Bonds3

About N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide

N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide (PubChem CID 115193445) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide
PubChem CID115193445
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC NameN-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide
SMILESCOc1cc(C)c(N(C)C(=O)Br)cc1OC
InChIInChI=1S/C11H14BrNO3/c1-7-5-9(15-3)10(16-4)6-8(7)13(2)11(12)14/h5-6H,1-4H3
InChIKeyPYDGPVAJKVCNGI-UHFFFAOYSA-N
XLogP2.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,5-dimethoxy-2-methylphenyl)-N-methylacetamide
CID 115191032
(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
CID 115169847
N-(5-bromo-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193399
methyl 2-(4-methoxy-N,2,5-trimethylanilino)-2-oxoacetate
CID 115142263
N-(2-methoxy-4,5-dimethylphenyl)-N-methylacetamide
CID 115190996
2,2,2-trifluoro-N-(4-methoxy-2,5-dimethylphenyl)-N-methylacetamide
CID 115190174
N-(5-tert-butyl-2-methoxyphenyl)-N-methylcarbamoyl bromide
CID 115193389
4,5-dimethoxy-2-methylbenzoyl bromide
CID 116924582
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194111
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-methylcarbamic acid
CID 115170722
methyl N-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N-methylcarbamate
CID 115190466
N-(2,5-dimethoxy-4-methylphenyl)-N-methyl-2-oxoacetamide
CID 115166080

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide?
The IUPAC name of N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide (CID 115193445) is N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide.
What is the SMILES notation for N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide?
The canonical SMILES for N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide is COc1cc(C)c(N(C)C(=O)Br)cc1OC.
What is the InChIKey of N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide?
The InChIKey is PYDGPVAJKVCNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-7-5-9(15-3)10(16-4)6-8(7)13(2)11(12)14/h5-6H,1-4H3.
What are the key properties of N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide?
N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide has a molecular weight of 288.14 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide is sourced from PubChem (CID 115193445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).