5-nitro-3-(2-phenylethynyl)pyridin-2-amine

C13H9N3O2 — CID 59322901

IUPAC5-nitro-3-(2-phenylethynyl)pyridin-2-amine
SMILESNc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1
InChIInChI=1S/C13H9N3O2/c14-13-11(8-12(9-15-13)16(17)18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H2,14,15)
InChIKeyASHWPTNQKVRQEW-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.97
Rot. Bonds1

About 5-nitro-3-(2-phenylethynyl)pyridin-2-amine

5-nitro-3-(2-phenylethynyl)pyridin-2-amine (PubChem CID 59322901) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-nitro-3-(2-phenylethynyl)pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-3-(2-phenylethynyl)pyridin-2-amine
PubChem CID59322901
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name5-nitro-3-(2-phenylethynyl)pyridin-2-amine
SMILESNc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1
InChIInChI=1S/C13H9N3O2/c14-13-11(8-12(9-15-13)16(17)18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H2,14,15)
InChIKeyASHWPTNQKVRQEW-UHFFFAOYSA-N
XLogP1.97
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(2-amino-5-nitro-3-pyridinyl)ethynyl]-3-methylbenzonitrile
CID 175842413
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
2-amino-5-(2-phenylethynyl)pyridine-3-carbaldehyde
CID 123441309
5-nitro-2-(1-phenylethyl)pyridin-3-amine
CID 150855644
2-nitro-3-(2-phenylethynyl)aniline
CID 67280396
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
3-[(1S)-1-aminoethyl]-5-nitropyridin-2-amine
CID 131043079
3,5-dinitro-2-phenylpyridine
CID 14948543
2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole
CID 135059428
5-nitro-2-N-(1-phenylethyl)pyridine-2,3-diamine
CID 21157439
3-methanimidoyl-5-nitropyridin-2-amine
CID 143860355

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(2-phenylethynyl)pyridin-2-amine?
The IUPAC name of 5-nitro-3-(2-phenylethynyl)pyridin-2-amine (CID 59322901) is 5-nitro-3-(2-phenylethynyl)pyridin-2-amine.
What is the SMILES notation for 5-nitro-3-(2-phenylethynyl)pyridin-2-amine?
The canonical SMILES for 5-nitro-3-(2-phenylethynyl)pyridin-2-amine is Nc1ncc([N+](=O)[O-])cc1C#Cc1ccccc1.
What is the InChIKey of 5-nitro-3-(2-phenylethynyl)pyridin-2-amine?
The InChIKey is ASHWPTNQKVRQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c14-13-11(8-12(9-15-13)16(17)18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H2,14,15).
What are the key properties of 5-nitro-3-(2-phenylethynyl)pyridin-2-amine?
5-nitro-3-(2-phenylethynyl)pyridin-2-amine has a molecular weight of 239.23 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(2-phenylethynyl)pyridin-2-amine is sourced from PubChem (CID 59322901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).