2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate

C11H12Cl3NO2 — CID 173171324

IUPAC2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(CCCl)c(Cl)c1)OCCCl
InChIInChI=1S/C11H12Cl3NO2/c12-4-3-8-1-2-9(7-10(8)14)15-11(16)17-6-5-13/h1-2,7H,3-6H2,(H,15,16)
InChIKeyLBGQYIDAFMEUNJ-UHFFFAOYSA-N
MW296.58 g/mol
LogP3.91
Rot. Bonds5

About 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate

2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate (PubChem CID 173171324) has the molecular formula C11H12Cl3NO2 and a molecular weight of 296.58 g/mol. Its IUPAC name is 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate
PubChem CID173171324
Molecular FormulaC11H12Cl3NO2
Molecular Weight296.58 g/mol
Exact Mass294.99
IUPAC Name2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate
SMILESO=C(Nc1ccc(CCCl)c(Cl)c1)OCCCl
InChIInChI=1S/C11H12Cl3NO2/c12-4-3-8-1-2-9(7-10(8)14)15-11(16)17-6-5-13/h1-2,7H,3-6H2,(H,15,16)
InChIKeyLBGQYIDAFMEUNJ-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl propanoate
CID 159240658
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
(2,4-dichlorophenyl)methyl N-(3,4-dichlorophenyl)carbamate
CID 27102174
2-chloroethyl N-(4-methoxyphenyl)carbamate
CID 4190237
2-[(3,4-dichlorophenyl)carbamoyloxy]ethyl 3-methylbutanoate
CID 159240660
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
2-hydroxyethyl N-(4-acetamido-3-chlorophenyl)carbamate
CID 79349658
[3-chloro-5-(2-chloroethoxycarbonylamino)-2-(1-chloroethyl)phenyl]carbamic acid
CID 118659098
3-bromopropyl N-(3-chloro-4-methylphenyl)carbamate
CID 103970695
2-(propan-2-ylamino)ethyl N-(3,4-dichlorophenyl)carbamate
CID 79337426
ethyl 4-(2-chloroethoxycarbonylamino)benzoate
CID 589550
2-(2,4-dibromophenoxy)ethyl N-(3,4-dichlorophenyl)carbamate
CID 2244801

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate?
The IUPAC name of 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate (CID 173171324) is 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate is O=C(Nc1ccc(CCCl)c(Cl)c1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate?
The InChIKey is LBGQYIDAFMEUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2/c12-4-3-8-1-2-9(7-10(8)14)15-11(16)17-6-5-13/h1-2,7H,3-6H2,(H,15,16).
What are the key properties of 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate?
2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate has a molecular weight of 296.58 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[3-chloro-4-(2-chloroethyl)phenyl]carbamate is sourced from PubChem (CID 173171324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).