benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate

C17H15Cl2NO2 — CID 68619895

IUPACbenzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCCl.c1ccccc1
InChIInChI=1S/C11H9Cl2NO2.C6H6/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;1-2-4-6-5-3-1/h3-5,8H,6-7H2,(H,14,15);1-6H
InChIKeyWRJXBIZHULABJA-UHFFFAOYSA-N
MW336.22 g/mol
LogP4.82
Rot. Bonds2

About benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate

benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate (PubChem CID 68619895) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Namebenzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
PubChem CID68619895
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Namebenzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCCl.c1ccccc1
InChIInChI=1S/C11H9Cl2NO2.C6H6/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;1-2-4-6-5-3-1/h3-5,8H,6-7H2,(H,14,15);1-6H
InChIKeyWRJXBIZHULABJA-UHFFFAOYSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride
CID 173150654
CID 67880858
CID 67880858
3-iodoprop-2-ynyl N-(3-chlorophenyl)carbamate
CID 14229860
4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
CID 67576285
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
CID 819742
methyl N-(3-chlorophenyl)carbamate
CID 16529
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
(1-aminocyclohexyl)methyl N-(3-chlorophenyl)carbamate
CID 79337748
2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
CID 14150192

Frequently Asked Questions

What is the IUPAC name of benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
The IUPAC name of benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate (CID 68619895) is benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCC#CCCl.c1ccccc1.
What is the InChIKey of benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
The InChIKey is WRJXBIZHULABJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2.C6H6/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;1-2-4-6-5-3-1/h3-5,8H,6-7H2,(H,14,15);1-6H.
What are the key properties of benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate has a molecular weight of 336.22 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 68619895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).