benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate

C17H15N3O5 — CID 170462918

IUPACbenzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C17H15N3O5/c21-15-10-9-14(19-16(15)20(23)24)8-4-5-11-18-17(22)25-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,21H,5,11-12H2,(H,18,22)
InChIKeyAHSCSSZVGNZUGL-UHFFFAOYSA-N
MW341.32 g/mol
LogP2.36
Rot. Bonds5

About benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462918) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462918
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Namebenzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1
InChIInChI=1S/C17H15N3O5/c21-15-10-9-14(19-16(15)20(23)24)8-4-5-11-18-17(22)25-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,21H,5,11-12H2,(H,18,22)
InChIKeyAHSCSSZVGNZUGL-UHFFFAOYSA-N
XLogP2.36
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170462185
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
benzyl N-[4-(6-bromo-3-hydroxy-2-pyridinyl)but-3-ynyl]carbamate
CID 170463627
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170494416
benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
CID 171888825
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170462031
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate (CID 170462918) is benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(O)c([N+](=O)[O-])n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is AHSCSSZVGNZUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c21-15-10-9-14(19-16(15)20(23)24)8-4-5-11-18-17(22)25-12-13-6-2-1-3-7-13/h1-3,6-7,9-10,21H,5,11-12H2,(H,18,22).
What are the key properties of benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 341.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).