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

C9H8ClN3 — CID 170799310

IUPAC4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(N)cnc1Cl
InChIInChI=1S/C9H8ClN3/c10-9-7(3-1-2-4-11)5-8(12)6-13-9/h1,3,5-6H,2,12H2
InChIKeyLEFOJHKAHUZLCU-UHFFFAOYSA-N
MW193.64 g/mol
LogP2.24
Rot. Bonds2

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

4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile (PubChem CID 170799310) has the molecular formula C9H8ClN3 and a molecular weight of 193.64 g/mol. Its IUPAC name is 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile
PubChem CID170799310
Molecular FormulaC9H8ClN3
Molecular Weight193.64 g/mol
Exact Mass193.04
IUPAC Name4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1cc(N)cnc1Cl
InChIInChI=1S/C9H8ClN3/c10-9-7(3-1-2-4-11)5-8(12)6-13-9/h1,3,5-6H,2,12H2
InChIKeyLEFOJHKAHUZLCU-UHFFFAOYSA-N
XLogP2.24
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.64
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-[3-(methylamino)prop-1-enyl]pyridin-3-amine
CID 169473240
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321
4-(5-amino-6-chloropyrazin-2-yl)but-3-enenitrile
CID 170799459
4-(6-amino-4-methyl-3-pyridinyl)but-3-enenitrile
CID 170799339
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
CID 170800313
4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile
CID 170799411
6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylic acid
CID 170800033
4-(3-chloro-4-pyridinyl)but-3-enenitrile
CID 170799142
4-(3-amino-4-pyridinyl)but-3-enenitrile
CID 170799112
4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800160
(3R)-3-amino-3-(5-amino-2-chloro-3-pyridinyl)propanenitrile
CID 55273941
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile (CID 170799310) is 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile is N#CCC=Cc1cc(N)cnc1Cl.
What is the InChIKey of 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile?
The InChIKey is LEFOJHKAHUZLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3/c10-9-7(3-1-2-4-11)5-8(12)6-13-9/h1,3,5-6H,2,12H2.
What are the key properties of 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile?
4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile has a molecular weight of 193.64 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170799310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).