4-chlorobutyl N-(3-chlorophenyl)carbamate

C11H13Cl2NO2 — CID 112683015

IUPAC4-chlorobutyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCCCCCl
InChIInChI=1S/C11H13Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyZXRQKDBNHJXGQS-UHFFFAOYSA-N
MW262.14 g/mol
LogP3.91
Rot. Bonds5

About 4-chlorobutyl N-(3-chlorophenyl)carbamate

4-chlorobutyl N-(3-chlorophenyl)carbamate (PubChem CID 112683015) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is 4-chlorobutyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name4-chlorobutyl N-(3-chlorophenyl)carbamate
PubChem CID112683015
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Name4-chlorobutyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCCCCCl
InChIInChI=1S/C11H13Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,1-2,6-7H2,(H,14,15)
InChIKeyZXRQKDBNHJXGQS-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chlorobutyl N-(3-chlorophenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloropropyl N-(3-fluorophenyl)carbamate
CID 103970573
2-(2-chlorophenoxy)ethyl N-(3-chlorophenyl)carbamate
CID 2244784
[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
CID 819742
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
CID 68619895
8-pyridin-4-ylocta-5,7-diynyl N-(3-chlorophenyl)carbamate
CID 101378456
2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate
CID 27108720
2-(dimethylcarbamoylamino)ethyl N-(3-chlorophenyl)carbamate
CID 71675480
methyl N-(3-chlorophenyl)carbamate
CID 16529
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

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 4-chlorobutyl N-(3-chlorophenyl)carbamate (CID 112683015) is 4-chlorobutyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 4-chlorobutyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 4-chlorobutyl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCCCCCl.
What is the InChIKey of 4-chlorobutyl N-(3-chlorophenyl)carbamate?
The InChIKey is ZXRQKDBNHJXGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,1-2,6-7H2,(H,14,15).
What are the key properties of 4-chlorobutyl N-(3-chlorophenyl)carbamate?
4-chlorobutyl N-(3-chlorophenyl)carbamate has a molecular weight of 262.14 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 4-chlorobutyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 112683015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).