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

C17H15N3O4 — CID 170462509

IUPACbenzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc([N+](=O)[O-])cn1)OCc1ccccc1
InChIInChI=1S/C17H15N3O4/c21-17(24-13-14-6-2-1-3-7-14)18-11-5-4-8-15-9-10-16(12-19-15)20(22)23/h1-3,6-7,9-10,12H,5,11,13H2,(H,18,21)
InChIKeyUDVJXVMXYRWPCN-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.66
Rot. Bonds5

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

benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462509) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462509
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Namebenzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc([N+](=O)[O-])cn1)OCc1ccccc1
InChIInChI=1S/C17H15N3O4/c21-17(24-13-14-6-2-1-3-7-14)18-11-5-4-8-15-9-10-16(12-19-15)20(22)23/h1-3,6-7,9-10,12H,5,11,13H2,(H,18,21)
InChIKeyUDVJXVMXYRWPCN-UHFFFAOYSA-N
XLogP2.66
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-6-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462918
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(2-methoxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463237
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(6-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170462185
benzyl N-[4-[3-nitro-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463482
benzyl N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-ynyl]carbamate
CID 170463436
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate (CID 170462509) is benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc([N+](=O)[O-])cn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is UDVJXVMXYRWPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-17(24-13-14-6-2-1-3-7-14)18-11-5-4-8-15-9-10-16(12-19-15)20(22)23/h1-3,6-7,9-10,12H,5,11,13H2,(H,18,21).
What are the key properties of benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 325.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).