4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile

C9H8N4O2 — CID 170800160

IUPAC4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1cc([N+](=O)[O-])cnc1N
InChIInChI=1S/C9H8N4O2/c10-4-2-1-3-7-5-8(13(14)15)6-12-9(7)11/h1,3,5-6H,2H2,(H2,11,12)
InChIKeyPSAFDRCVFXLVQC-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.50
Rot. Bonds3

About 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile

4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile (PubChem CID 170800160) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
PubChem CID170800160
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1cc([N+](=O)[O-])cnc1N
InChIInChI=1S/C9H8N4O2/c10-4-2-1-3-7-5-8(13(14)15)6-12-9(7)11/h1,3,5-6H,2H2,(H2,11,12)
InChIKeyPSAFDRCVFXLVQC-UHFFFAOYSA-N
XLogP1.50
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800037
4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800303
3-(3-azidoprop-1-enyl)-5-nitropyridin-2-amine
CID 169462185
6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170800033
3-methanimidoyl-5-nitropyridin-2-amine
CID 143860355
3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
CID 170800343
3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine
CID 169477652
4-(6-amino-4-methyl-3-pyridinyl)but-3-enenitrile
CID 170799339
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
2-amino-N-(2-cyanoethyl)-N-ethyl-5-nitropyridine-3-carboxamide
CID 104589851
3-[(1S)-1-aminoethyl]-5-nitropyridin-2-amine
CID 131043079

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile (CID 170800160) is 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile is N#CCC=Cc1cc([N+](=O)[O-])cnc1N.
What is the InChIKey of 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile?
The InChIKey is PSAFDRCVFXLVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c10-4-2-1-3-7-5-8(13(14)15)6-12-9(7)11/h1,3,5-6H,2H2,(H2,11,12).
What are the key properties of 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile?
4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile has a molecular weight of 204.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170800160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).