benzyl(bromo)carbamic acid

C8H8BrNO2 — CID 87217964

IUPACbenzyl(bromo)carbamic acid
SMILESO=C(O)N(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrNO2/c9-10(8(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyPQSNQZPYPMTEDC-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.48
Rot. Bonds2

About benzyl(bromo)carbamic acid

benzyl(bromo)carbamic acid (PubChem CID 87217964) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is benzyl(bromo)carbamic acid.

Molecular Properties

Compound Namebenzyl(bromo)carbamic acid
PubChem CID87217964
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Namebenzyl(bromo)carbamic acid
SMILESO=C(O)N(Br)Cc1ccccc1
InChIInChI=1S/C8H8BrNO2/c9-10(8(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyPQSNQZPYPMTEDC-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.48
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 54711063
amino(benzyl)carbamic acid
CID 18704089
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benzyl(chloro)carbamic acid
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CID 162310692
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
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CID 22377754
lithium N,N-dibenzylcarbamoselenoate
CID 102135348
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
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Frequently Asked Questions

What is the IUPAC name of benzyl(bromo)carbamic acid?
The IUPAC name of benzyl(bromo)carbamic acid (CID 87217964) is benzyl(bromo)carbamic acid.
What is the SMILES notation for benzyl(bromo)carbamic acid?
The canonical SMILES for benzyl(bromo)carbamic acid is O=C(O)N(Br)Cc1ccccc1.
What is the InChIKey of benzyl(bromo)carbamic acid?
The InChIKey is PQSNQZPYPMTEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/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(bromo)carbamic acid?
benzyl(bromo)carbamic acid has a molecular weight of 230.06 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(bromo)carbamic acid is sourced from PubChem (CID 87217964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).