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

C17H14ClN3O4 — CID 170462887

IUPACbenzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C17H14ClN3O4/c18-16-15(21(23)24)10-14(11-20-16)8-4-5-9-19-17(22)25-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,19,22)
InChIKeyQILMVQPBIVAGBD-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.31
Rot. Bonds5

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

benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462887) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462887
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Namebenzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cnc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C17H14ClN3O4/c18-16-15(21(23)24)10-14(11-20-16)8-4-5-9-19-17(22)25-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,19,22)
InChIKeyQILMVQPBIVAGBD-UHFFFAOYSA-N
XLogP3.31
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170462217
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(4-chloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170462961
benzyl N-[4-(4-methyl-5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462906
2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463477
benzyl N-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-ynyl]carbamate
CID 170463146
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
benzyl N-[4-(5-nitro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462509
benzyl N-[4-[1-(2-nitrophenyl)pyrazol-4-yl]but-3-ynyl]carbamate
CID 170463540
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate (CID 170462887) is benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cnc(Cl)c([N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is QILMVQPBIVAGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c18-16-15(21(23)24)10-14(11-20-16)8-4-5-9-19-17(22)25-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,5,9,12H2,(H,19,22).
What are the key properties of benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 359.77 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).