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

C10H10BrCl2NO2 — CID 115193935

IUPACN-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide
SMILESCOc1c(Cl)cc(Cl)cc1CCNC(=O)Br
InChIInChI=1S/C10H10BrCl2NO2/c1-16-9-6(2-3-14-10(11)15)4-7(12)5-8(9)13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyCOCYHXQIKUWOCM-UHFFFAOYSA-N
MW327.01 g/mol
LogP3.65
Rot. Bonds4

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

N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide (PubChem CID 115193935) has the molecular formula C10H10BrCl2NO2 and a molecular weight of 327.01 g/mol. Its IUPAC name is N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide
PubChem CID115193935
Molecular FormulaC10H10BrCl2NO2
Molecular Weight327.01 g/mol
Exact Mass324.93
IUPAC NameN-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide
SMILESCOc1c(Cl)cc(Cl)cc1CCNC(=O)Br
InChIInChI=1S/C10H10BrCl2NO2/c1-16-9-6(2-3-14-10(11)15)4-7(12)5-8(9)13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyCOCYHXQIKUWOCM-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.01
LogP ≤ 53.65
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

N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193602
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
1-(2-bromoethyl)-3,5-dichloro-2-methoxybenzene
CID 82489523
methyl N-[(3,5-dichloro-2-methoxyphenyl)methyl]carbamate
CID 110782986
N'-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]methanediamine
CID 115226065
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
CID 82477195
1,5-dichloro-3-ethyl-2-methoxybenzene
CID 71215672
2-(3,5-dichloro-2-methoxyphenyl)-N-[2-(dimethylamino)ethyl]acetamide
CID 110769515
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996
(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid
CID 116866031
5-(3,5-dichloro-2-methoxyphenyl)pentane-2,3-diol
CID 83941161

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide?
The IUPAC name of N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide (CID 115193935) is N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide.
What is the SMILES notation for N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide?
The canonical SMILES for N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide is COc1c(Cl)cc(Cl)cc1CCNC(=O)Br.
What is the InChIKey of N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide?
The InChIKey is COCYHXQIKUWOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2NO2/c1-16-9-6(2-3-14-10(11)15)4-7(12)5-8(9)13/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide?
N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide has a molecular weight of 327.01 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]carbamoyl bromide is sourced from PubChem (CID 115193935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).