benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate

C17H15BrN2O3 — CID 170463627

IUPACbenzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1nc(Br)ccc1O)OCc1ccccc1
InChIInChI=1S/C17H15BrN2O3/c18-16-10-9-15(21)14(20-16)8-4-5-11-19-17(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,21H,5,11-12H2,(H,19,22)
InChIKeyIDHJWLJWXYQXEZ-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.22
Rot. Bonds4

About benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170463627) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170463627
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Namebenzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1nc(Br)ccc1O)OCc1ccccc1
InChIInChI=1S/C17H15BrN2O3/c18-16-10-9-15(21)14(20-16)8-4-5-11-19-17(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,21H,5,11-12H2,(H,19,22)
InChIKeyIDHJWLJWXYQXEZ-UHFFFAOYSA-N
XLogP3.22
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462918
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170462185
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
3-fluoro-2-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylic acid
CID 170462946
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(1H-pyrazol-5-yl)but-3-ynyl]carbamate
CID 170461901

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate (CID 170463627) is benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1nc(Br)ccc1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is IDHJWLJWXYQXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c18-16-10-9-15(21)14(20-16)8-4-5-11-19-17(22)23-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,21H,5,11-12H2,(H,19,22).
What are the key properties of benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 375.22 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).