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

C11H10Cl2NNaO2 — CID 173150654

IUPACsodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCCl.[H-].[Na+]
InChIInChI=1S/C11H9Cl2NO2.Na.H/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;;/h3-5,8H,6-7H2,(H,14,15);;/q;+1;-1
InChIKeyLYSJBOVISXQSJS-UHFFFAOYSA-N
MW282.10 g/mol
LogP0.25
Rot. Bonds2

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

sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride (PubChem CID 173150654) has the molecular formula C11H10Cl2NNaO2 and a molecular weight of 282.10 g/mol. Its IUPAC name is sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride.

Molecular Properties

Compound Namesodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride
PubChem CID173150654
Molecular FormulaC11H10Cl2NNaO2
Molecular Weight282.10 g/mol
Exact Mass281.00
IUPAC Namesodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCCl.[H-].[Na+]
InChIInChI=1S/C11H9Cl2NO2.Na.H/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;;/h3-5,8H,6-7H2,(H,14,15);;/q;+1;-1
InChIKeyLYSJBOVISXQSJS-UHFFFAOYSA-N
XLogP0.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 50.25
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

benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
CID 68619895
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
(1-aminocyclohexyl)methyl N-(3-chlorophenyl)carbamate
CID 79337748
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
CID 14150192

Frequently Asked Questions

What is the IUPAC name of sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride?
The IUPAC name of sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride (CID 173150654) is sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride.
What is the SMILES notation for sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride?
The canonical SMILES for sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride is O=C(Nc1cccc(Cl)c1)OCC#CCCl.[H-].[Na+].
What is the InChIKey of sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride?
The InChIKey is LYSJBOVISXQSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2.Na.H/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;;/h3-5,8H,6-7H2,(H,14,15);;/q;+1;-1.
What are the key properties of sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride?
sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride has a molecular weight of 282.10 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride is sourced from PubChem (CID 173150654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).