4-(3-chloro-4-pyridinyl)but-3-enenitrile

C9H7ClN2 — CID 170799142

IUPAC4-(3-chloro-4-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccncc1Cl
InChIInChI=1S/C9H7ClN2/c10-9-7-12-6-4-8(9)3-1-2-5-11/h1,3-4,6-7H,2H2
InChIKeyDIAAVKGPVLVEBD-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.66
Rot. Bonds2

About 4-(3-chloro-4-pyridinyl)but-3-enenitrile

4-(3-chloro-4-pyridinyl)but-3-enenitrile (PubChem CID 170799142) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 4-(3-chloro-4-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(3-chloro-4-pyridinyl)but-3-enenitrile
PubChem CID170799142
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name4-(3-chloro-4-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccncc1Cl
InChIInChI=1S/C9H7ClN2/c10-9-7-12-6-4-8(9)3-1-2-5-11/h1,3-4,6-7H,2H2
InChIKeyDIAAVKGPVLVEBD-UHFFFAOYSA-N
XLogP2.66
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-amino-4-pyridinyl)but-3-enenitrile
CID 170799112
4-pyridin-3-ylbut-3-enenitrile
CID 170799077
4-(2-chlorothiophen-3-yl)but-3-enenitrile
CID 170799063
4-(2,6-dichloro-3-pyridinyl)but-3-enenitrile
CID 170799411
4-isoquinolin-6-ylbut-3-enenitrile
CID 170799874
4-(3-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799235
N-[4-(3-chloro-4-pyridinyl)but-3-enyl]acetamide
CID 170488130
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
4-(5-amino-2-chloro-3-pyridinyl)but-3-enenitrile
CID 170799310
4-(2-bromo-3-pyridinyl)but-3-enenitrile
CID 170800714
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
CID 170799266

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(3-chloro-4-pyridinyl)but-3-enenitrile (CID 170799142) is 4-(3-chloro-4-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(3-chloro-4-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(3-chloro-4-pyridinyl)but-3-enenitrile is N#CCC=Cc1ccncc1Cl.
What is the InChIKey of 4-(3-chloro-4-pyridinyl)but-3-enenitrile?
The InChIKey is DIAAVKGPVLVEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-9-7-12-6-4-8(9)3-1-2-5-11/h1,3-4,6-7H,2H2.
What are the key properties of 4-(3-chloro-4-pyridinyl)but-3-enenitrile?
4-(3-chloro-4-pyridinyl)but-3-enenitrile has a molecular weight of 178.62 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170799142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).