benzyl-(5-bromo-3-pyridinyl)carbamic acid

C13H11BrN2O2 — CID 53429949

IUPACbenzyl-(5-bromo-3-pyridinyl)carbamic acid
SMILESO=C(O)N(Cc1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C13H11BrN2O2/c14-11-6-12(8-15-7-11)16(13(17)18)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKeyVXUJKQDMZDOUHR-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.53
Rot. Bonds3

About benzyl-(5-bromo-3-pyridinyl)carbamic acid

benzyl-(5-bromo-3-pyridinyl)carbamic acid (PubChem CID 53429949) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is benzyl-(5-bromo-3-pyridinyl)carbamic acid.

Molecular Properties

Compound Namebenzyl-(5-bromo-3-pyridinyl)carbamic acid
PubChem CID53429949
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Namebenzyl-(5-bromo-3-pyridinyl)carbamic acid
SMILESO=C(O)N(Cc1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C13H11BrN2O2/c14-11-6-12(8-15-7-11)16(13(17)18)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18)
InChIKeyVXUJKQDMZDOUHR-UHFFFAOYSA-N
XLogP3.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl-(5-bromo-3-pyridinyl)carbamic acid?
The IUPAC name of benzyl-(5-bromo-3-pyridinyl)carbamic acid (CID 53429949) is benzyl-(5-bromo-3-pyridinyl)carbamic acid.
What is the SMILES notation for benzyl-(5-bromo-3-pyridinyl)carbamic acid?
The canonical SMILES for benzyl-(5-bromo-3-pyridinyl)carbamic acid is O=C(O)N(Cc1ccccc1)c1cncc(Br)c1.
What is the InChIKey of benzyl-(5-bromo-3-pyridinyl)carbamic acid?
The InChIKey is VXUJKQDMZDOUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-11-6-12(8-15-7-11)16(13(17)18)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18).
What are the key properties of benzyl-(5-bromo-3-pyridinyl)carbamic acid?
benzyl-(5-bromo-3-pyridinyl)carbamic acid has a molecular weight of 307.15 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(5-bromo-3-pyridinyl)carbamic acid is sourced from PubChem (CID 53429949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).