methyl N-[(3,4-dichlorophenyl)methyl]carbamate

C9H9Cl2NO2 — CID 896210

IUPACmethyl N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c1-14-9(13)12-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)
InChIKeyNHFGAHINNOYDOY-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.85
Rot. Bonds2

About methyl N-[(3,4-dichlorophenyl)methyl]carbamate

methyl N-[(3,4-dichlorophenyl)methyl]carbamate (PubChem CID 896210) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is methyl N-[(3,4-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3,4-dichlorophenyl)methyl]carbamate
PubChem CID896210
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Namemethyl N-[(3,4-dichlorophenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c1-14-9(13)12-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)
InChIKeyNHFGAHINNOYDOY-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl (3,4-dichlorobenzyl)carbamate
CID 896583
N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 2854245
Benzylamine, 3,4-dichloro-N-(2-ethoxyethyl)-
CID 52318
[(3,4-Dichlorophenyl)methyl](methyl)amine
CID 485436
[(3,4-Dichlorophenyl)methyl](ethyl)amine hydrochloride
CID 17293895
N-(3,4-Dichlorobenzyl)ethanamine
CID 485437
Benzenemethanamine, N-butyl-3,4-dichloro-
CID 485439
Benzenemethanamine, 3,4-dichloro-N-propyl-
CID 485438
[(3,4-Dichlorophenyl)methyl](2-methylpropyl)amine
CID 4722400
tert-butyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 11818593
1-(3,4-Dichlorophenyl)-N-methylmethanamine hydrochloride
CID 17293877
Butyl[(3,4-dichlorophenyl)methyl]amine hydrochloride
CID 17293725

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3,4-dichlorophenyl)methyl]carbamate?
The IUPAC name of methyl N-[(3,4-dichlorophenyl)methyl]carbamate (CID 896210) is methyl N-[(3,4-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[(3,4-dichlorophenyl)methyl]carbamate?
The canonical SMILES for methyl N-[(3,4-dichlorophenyl)methyl]carbamate is COC(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl N-[(3,4-dichlorophenyl)methyl]carbamate?
The InChIKey is NHFGAHINNOYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-14-9(13)12-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13).
What are the key properties of methyl N-[(3,4-dichlorophenyl)methyl]carbamate?
methyl N-[(3,4-dichlorophenyl)methyl]carbamate has a molecular weight of 234.08 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3,4-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 896210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).