1-(5-Chloropent-1-yn-1-yl)-4-nitrobenzene

HCID 54771424

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: O=[N+]([O-])c1ccc(C#CCCCCl)cc1
InChIKey: WJVLQXVKPKJOOP-UHFFFAOYSA-N
Molecular formula: C11H10ClNO2
Average molar mass: 223.65 g/mol

Names & identifiers

Preferred name: 1-(5-Chloropent-1-yn-1-yl)-4-nitrobenzene
IUPAC: 1-(5-chloropent-1-ynyl)-4-nitrobenzene

Names & synonyms

1-(5-chloropent-1-yn-1-yl)-4-nitrobenzene1330780-34-11-(5-chloropent-1-ynyl)-4-nitrobenzeneSCHEMBL1309403WJVLQXVKPKJOOP-UHFFFAOYSA-NDA-45968

Database identifiers

PubChem CID: 54771424
Nikkaji: J2.992.018D

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 265

Related reactions

7 records

New reaction record

HRID 121350As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 385258As productuspto-grants-2013_02

HRID 1944872As productuspto-grants-2013_03

HRID 1944873As reactantuspto-grants-2013_03

HRID 2098369As productuspto-grants-2013_05

HRID 2314740As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

HRID 2329518As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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