benzyl N-chlorocarbamate

C8H8ClNO2 — CID 2755304

IUPACbenzyl N-chlorocarbamate
SMILESO=C(NCl)OCc1ccccc1
InChIInChI=1S/C8H8ClNO2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKeyAKOKZPSUQUNCPZ-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.07
Rot. Bonds2

About benzyl N-chlorocarbamate

benzyl N-chlorocarbamate (PubChem CID 2755304) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is benzyl N-chlorocarbamate.

Molecular Properties

Compound Namebenzyl N-chlorocarbamate
PubChem CID2755304
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Namebenzyl N-chlorocarbamate
SMILESO=C(NCl)OCc1ccccc1
InChIInChI=1S/C8H8ClNO2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKeyAKOKZPSUQUNCPZ-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-(methylamino)carbamate;hydrochloride
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CID 10873729
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CID 4674477
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-chlorocarbamate?
The IUPAC name of benzyl N-chlorocarbamate (CID 2755304) is benzyl N-chlorocarbamate.
What is the SMILES notation for benzyl N-chlorocarbamate?
The canonical SMILES for benzyl N-chlorocarbamate is O=C(NCl)OCc1ccccc1.
What is the InChIKey of benzyl N-chlorocarbamate?
The InChIKey is AKOKZPSUQUNCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c9-10-8(11)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11).
What are the key properties of benzyl N-chlorocarbamate?
benzyl N-chlorocarbamate has a molecular weight of 185.61 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-chlorocarbamate is sourced from PubChem (CID 2755304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).