2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline

C20H12N4O2 — CID 87772562

IUPAC2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline
SMILESC#Cc1ccnc(-c2cc([N+](=O)[O-])c(-c3cc(C#C)ccn3)cc2N)c1
InChIInChI=1S/C20H12N4O2/c1-3-13-5-7-22-18(9-13)15-12-20(24(25)26)16(11-17(15)21)19-10-14(4-2)6-8-23-19/h1-2,5-12H,21H2
InChIKeyBAJWFSNTSIAFGO-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.26
Rot. Bonds3

About 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline

2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline (PubChem CID 87772562) has the molecular formula C20H12N4O2 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline.

Molecular Properties

Compound Name2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline
PubChem CID87772562
Molecular FormulaC20H12N4O2
Molecular Weight340.34 g/mol
Exact Mass340.10
IUPAC Name2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline
SMILESC#Cc1ccnc(-c2cc([N+](=O)[O-])c(-c3cc(C#C)ccn3)cc2N)c1
InChIInChI=1S/C20H12N4O2/c1-3-13-5-7-22-18(9-13)15-12-20(24(25)26)16(11-17(15)21)19-10-14(4-2)6-8-23-19/h1-2,5-12H,21H2
InChIKeyBAJWFSNTSIAFGO-UHFFFAOYSA-N
XLogP3.26
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline?
The IUPAC name of 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline (CID 87772562) is 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline.
What is the SMILES notation for 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline?
The canonical SMILES for 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline is C#Cc1ccnc(-c2cc([N+](=O)[O-])c(-c3cc(C#C)ccn3)cc2N)c1.
What is the InChIKey of 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline?
The InChIKey is BAJWFSNTSIAFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2/c1-3-13-5-7-22-18(9-13)15-12-20(24(25)26)16(11-17(15)21)19-10-14(4-2)6-8-23-19/h1-2,5-12H,21H2.
What are the key properties of 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline?
2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline has a molecular weight of 340.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-ethynyl-2-pyridinyl)-4-nitroaniline is sourced from PubChem (CID 87772562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).