benzyl(chloro)carbamic acid

C8H8ClNO2 — CID 54007228

IUPACbenzyl(chloro)carbamic acid
SMILESO=C(O)N(Cl)Cc1ccccc1
InChIInChI=1S/C8H8ClNO2/c9-10(8(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyKPTBMJCUUHWSFA-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.32
Rot. Bonds2

About benzyl(chloro)carbamic acid

benzyl(chloro)carbamic acid (PubChem CID 54007228) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is benzyl(chloro)carbamic acid.

Molecular Properties

Compound Namebenzyl(chloro)carbamic acid
PubChem CID54007228
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Namebenzyl(chloro)carbamic acid
SMILESO=C(O)N(Cl)Cc1ccccc1
InChIInChI=1S/C8H8ClNO2/c9-10(8(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyKPTBMJCUUHWSFA-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 23442758
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N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
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CID 39254606
N-benzyl-N-ethylcarbamoyl chloride
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CID 102135348
benzyl(ethenyl)carbamic acid
CID 22377754
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
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Frequently Asked Questions

What is the IUPAC name of benzyl(chloro)carbamic acid?
The IUPAC name of benzyl(chloro)carbamic acid (CID 54007228) is benzyl(chloro)carbamic acid.
What is the SMILES notation for benzyl(chloro)carbamic acid?
The canonical SMILES for benzyl(chloro)carbamic acid is O=C(O)N(Cl)Cc1ccccc1.
What is the InChIKey of benzyl(chloro)carbamic acid?
The InChIKey is KPTBMJCUUHWSFA-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,11,12).
What are the key properties of benzyl(chloro)carbamic acid?
benzyl(chloro)carbamic acid has a molecular weight of 185.61 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(chloro)carbamic acid is sourced from PubChem (CID 54007228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).