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

C11H9Cl2NO2 — CID 7551

IUPAC4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCCl
InChIInChI=1S/C11H9Cl2NO2/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)
InChIKeyMCOQHIWZJUDQIC-UHFFFAOYSA-N
MW258.10 g/mol
LogP3.13
Rot. Bonds2

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

4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate (PubChem CID 7551) has the molecular formula C11H9Cl2NO2 and a molecular weight of 258.10 g/mol. Its IUPAC name is 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
PubChem CID7551
Molecular FormulaC11H9Cl2NO2
Molecular Weight258.10 g/mol
Exact Mass257.00
IUPAC Name4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCCl
InChIInChI=1S/C11H9Cl2NO2/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)
InChIKeyMCOQHIWZJUDQIC-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.10
LogP ≤ 53.13
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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Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate (CID 7551) is 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCC#CCCl.
What is the InChIKey of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
The InChIKey is MCOQHIWZJUDQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2/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).
What are the key properties of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate?
4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate has a molecular weight of 258.10 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 7551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).