N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide

C11H13BrClNO2 — CID 115193766

IUPACN-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
SMILESCOc1c(C)cc(Cl)cc1CN(C)C(=O)Br
InChIInChI=1S/C11H13BrClNO2/c1-7-4-9(13)5-8(10(7)16-3)6-14(2)11(12)15/h4-5H,6H2,1-3H3
InChIKeyHAVHXONSEXNKGC-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.60
Rot. Bonds3

About N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide

N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide (PubChem CID 115193766) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
PubChem CID115193766
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC NameN-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide
SMILESCOc1c(C)cc(Cl)cc1CN(C)C(=O)Br
InChIInChI=1S/C11H13BrClNO2/c1-7-4-9(13)5-8(10(7)16-3)6-14(2)11(12)15/h4-5H,6H2,1-3H3
InChIKeyHAVHXONSEXNKGC-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.60
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

(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1,3-dimethylurea
CID 115169247
2-amino-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylacetamide
CID 115151633
1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263199
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194099
1-N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-1-N-methylpropane-1,2-diamine
CID 115196670
1-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115168389
methyl N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylcarbamate
CID 115190641
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918
2-(5-chloro-2-methoxy-3-methylphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110769441

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide?
The IUPAC name of N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide (CID 115193766) is N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide.
What is the SMILES notation for N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide?
The canonical SMILES for N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide is COc1c(C)cc(Cl)cc1CN(C)C(=O)Br.
What is the InChIKey of N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide?
The InChIKey is HAVHXONSEXNKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-7-4-9(13)5-8(10(7)16-3)6-14(2)11(12)15/h4-5H,6H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide?
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide has a molecular weight of 306.59 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]-N-methylcarbamoyl bromide is sourced from PubChem (CID 115193766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).