(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile

C14H8ClIN2 — CID 80523322

IUPAC(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1ccc(I)cc1)c1cccnc1
InChIInChI=1S/C14H8ClIN2/c15-14(10-3-5-12(16)6-4-10)13(8-17)11-2-1-7-18-9-11/h1-7,9H/b14-13-
InChIKeyAISFYTXZJUYFCJ-YPKPFQOOSA-N
MW366.59 g/mol
LogP4.32
Rot. Bonds2

About (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile

(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile (PubChem CID 80523322) has the molecular formula C14H8ClIN2 and a molecular weight of 366.59 g/mol. Its IUPAC name is (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile
PubChem CID80523322
Molecular FormulaC14H8ClIN2
Molecular Weight366.59 g/mol
Exact Mass365.94
IUPAC Name(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile
SMILESN#C/C(=C(/Cl)c1ccc(I)cc1)c1cccnc1
InChIInChI=1S/C14H8ClIN2/c15-14(10-3-5-12(16)6-4-10)13(8-17)11-2-1-7-18-9-11/h1-7,9H/b14-13-
InChIKeyAISFYTXZJUYFCJ-YPKPFQOOSA-N
XLogP4.32
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.59
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523014
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile
CID 80523437
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230
(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 80523308
(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 114021414
(Z)-3-chloro-3-(2,6-difluoro-3-methylphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 82814758
(Z)-3-chloro-3-(5-ethylfuran-2-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523272
3-chloro-3-pyridin-3-ylprop-2-enenitrile
CID 74864132
(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
N'-(4-iodobenzoyl)pyridine-3-carbohydrazide
CID 19166393
2-[chloro-(4-iodophenyl)methylidene]butanenitrile
CID 76922680

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile (CID 80523322) is (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile is N#C/C(=C(/Cl)c1ccc(I)cc1)c1cccnc1.
What is the InChIKey of (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile?
The InChIKey is AISFYTXZJUYFCJ-YPKPFQOOSA-N. The full InChI is InChI=1S/C14H8ClIN2/c15-14(10-3-5-12(16)6-4-10)13(8-17)11-2-1-7-18-9-11/h1-7,9H/b14-13-.
What are the key properties of (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile?
(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile has a molecular weight of 366.59 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 80523322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).