N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide

C9H8BrCl2NO2 — CID 115193602

IUPACN-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide
SMILESCOc1c(Cl)cc(Cl)cc1CNC(=O)Br
InChIInChI=1S/C9H8BrCl2NO2/c1-15-8-5(4-13-9(10)14)2-6(11)3-7(8)12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyLDMWBXHXPCFTMJ-UHFFFAOYSA-N
MW312.98 g/mol
LogP3.61
Rot. Bonds3

About N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide

N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide (PubChem CID 115193602) has the molecular formula C9H8BrCl2NO2 and a molecular weight of 312.98 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide
PubChem CID115193602
Molecular FormulaC9H8BrCl2NO2
Molecular Weight312.98 g/mol
Exact Mass310.91
IUPAC NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide
SMILESCOc1c(Cl)cc(Cl)cc1CNC(=O)Br
InChIInChI=1S/C9H8BrCl2NO2/c1-15-8-5(4-13-9(10)14)2-6(11)3-7(8)12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyLDMWBXHXPCFTMJ-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.98
LogP ≤ 53.61
H-Bond Donors ≤ 51
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

methyl N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamate
CID 110782986
N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide
CID 115193935
N-[(3,5-dichloro-2-methoxyphenyl)methyl]cyclobutanecarboxamide
CID 110782988
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
1-(3,5-dichloro-2-methoxyphenyl)-N-methoxymethanamine
CID 117344115
1,5-dichloro-3-ethyl-2-methoxybenzene
CID 71215672
2-(3,5-dichloro-2-methoxyphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110769515
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17290026
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]propanamide
CID 110782924
2-[2-[(3,5-dichloro-2-methoxyphenyl)methylamino]ethylamino]ethanol;hydrochloride
CID 11957133
4-[[(3,5-dichloro-2-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6461452

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide?
The IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide (CID 115193602) is N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide.
What is the SMILES notation for N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide?
The canonical SMILES for N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide is COc1c(Cl)cc(Cl)cc1CNC(=O)Br.
What is the InChIKey of N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide?
The InChIKey is LDMWBXHXPCFTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2NO2/c1-15-8-5(4-13-9(10)14)2-6(11)3-7(8)12/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide?
N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide has a molecular weight of 312.98 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).