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

C11H8Cl2NO2- — CID 57350187

IUPACN-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate
SMILESO=C([O-])N(CC#CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NO2/c12-7-1-2-8-14(11(15)16)10-5-3-9(13)4-6-10/h3-6H,7-8H2,(H,15,16)/p-1
InChIKeyQAEUGUSDAMWKFV-UHFFFAOYSA-M
MW257.10 g/mol
LogP1.73
Rot. Bonds2

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

N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate (PubChem CID 57350187) has the molecular formula C11H8Cl2NO2- and a molecular weight of 257.10 g/mol. Its IUPAC name is N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound NameN-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate
PubChem CID57350187
Molecular FormulaC11H8Cl2NO2-
Molecular Weight257.10 g/mol
Exact Mass255.99
IUPAC NameN-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate
SMILESO=C([O-])N(CC#CCCl)c1ccc(Cl)cc1
InChIInChI=1S/C11H9Cl2NO2/c12-7-1-2-8-14(11(15)16)10-5-3-9(13)4-6-10/h3-6H,7-8H2,(H,15,16)/p-1
InChIKeyQAEUGUSDAMWKFV-UHFFFAOYSA-M
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 51.73
H-Bond Donors ≤ 50
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

N-benzyl-N-(4-chlorophenyl)carbamate
CID 57352330
2-chloro-N-(4-chlorophenyl)-N-ethylacetamide
CID 15045863
N-(4-bromophenyl)-N-(2-chloroethyl)carbamate
CID 57376239
(4-chlorophenyl)-(3-chloropropyl)carbamic acid
CID 68525676
N-(2-chloroethyl)-N-(4-methylphenyl)carbamate
CID 57353360
4-(4-chloro-N-methylanilino)but-2-yn-1-ol
CID 10560364
1-(chloromethyl)-1-(4-chlorophenyl)-3-methoxy-3-methylurea
CID 21398163
N-(4-chloro-2-methylphenyl)-N-ethylcarbamate
CID 57352737
2-chloro-N-(4-chlorophenyl)-N-methylacetamide
CID 12603569
N-(4-chlorophenyl)-2-fluoro-N-(2-hydroxyethyl)acetamide
CID 24789
2-[N-(6-aminohexanoyl)-4-chloroanilino]acetic acid
CID 61162256
2-chloro-N-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 39443965

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate?
The IUPAC name of N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate (CID 57350187) is N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate.
What is the SMILES notation for N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate?
The canonical SMILES for N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate is O=C([O-])N(CC#CCCl)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate?
The InChIKey is QAEUGUSDAMWKFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9Cl2NO2/c12-7-1-2-8-14(11(15)16)10-5-3-9(13)4-6-10/h3-6H,7-8H2,(H,15,16)/p-1.
What are the key properties of N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate?
N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate has a molecular weight of 257.10 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-ynyl)-N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 57350187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).