[(5-bromo-3-pyridinyl)-phenylmethyl] carbamate

C13H11BrN2O2 — CID 151204108

IUPAC[(5-bromo-3-pyridinyl)-phenylmethyl] carbamate
SMILESNC(=O)OC(c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C13H11BrN2O2/c14-11-6-10(7-16-8-11)12(18-13(15)17)9-4-2-1-3-5-9/h1-8,12H,(H2,15,17)
InChIKeyNIXNHSJCZAWCHU-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.03
Rot. Bonds3

About [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate

[(5-bromo-3-pyridinyl)-phenylmethyl] carbamate (PubChem CID 151204108) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate.

Molecular Properties

Compound Name[(5-bromo-3-pyridinyl)-phenylmethyl] carbamate
PubChem CID151204108
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name[(5-bromo-3-pyridinyl)-phenylmethyl] carbamate
SMILESNC(=O)OC(c1ccccc1)c1cncc(Br)c1
InChIInChI=1S/C13H11BrN2O2/c14-11-6-10(7-16-8-11)12(18-13(15)17)9-4-2-1-3-5-9/h1-8,12H,(H2,15,17)
InChIKeyNIXNHSJCZAWCHU-UHFFFAOYSA-N
XLogP3.03
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate?
The IUPAC name of [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate (CID 151204108) is [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate.
What is the SMILES notation for [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate?
The canonical SMILES for [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate is NC(=O)OC(c1ccccc1)c1cncc(Br)c1.
What is the InChIKey of [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate?
The InChIKey is NIXNHSJCZAWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-11-6-10(7-16-8-11)12(18-13(15)17)9-4-2-1-3-5-9/h1-8,12H,(H2,15,17).
What are the key properties of [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate?
[(5-bromo-3-pyridinyl)-phenylmethyl] carbamate has a molecular weight of 307.15 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-3-pyridinyl)-phenylmethyl] carbamate is sourced from PubChem (CID 151204108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).