(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile

C14H10BrN3 — CID 113365334

IUPAC(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1ccc(Br)cc1)c1ccncc1
InChIInChI=1S/C14H10BrN3/c15-12-3-1-11(2-4-12)14(17)13(9-16)10-5-7-18-8-6-10/h1-8H,17H2/b14-13-
InChIKeyGDOPWXNAVXKBRP-YPKPFQOOSA-N
MW300.16 g/mol
LogP3.19
Rot. Bonds2

About (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile

(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 113365334) has the molecular formula C14H10BrN3 and a molecular weight of 300.16 g/mol. Its IUPAC name is (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID113365334
Molecular FormulaC14H10BrN3
Molecular Weight300.16 g/mol
Exact Mass299.01
IUPAC Name(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#C/C(=C(/N)c1ccc(Br)cc1)c1ccncc1
InChIInChI=1S/C14H10BrN3/c15-12-3-1-11(2-4-12)14(17)13(9-16)10-5-7-18-8-6-10/h1-8H,17H2/b14-13-
InChIKeyGDOPWXNAVXKBRP-YPKPFQOOSA-N
XLogP3.19
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-3-(4-iodophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113365321
(E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
CID 139204036
(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
CID 80525009
2-(4-bromophenyl)-3,3-bis(dimethylamino)prop-2-enenitrile
CID 100986676
2-(4-bromophenyl)prop-2-enenitrile
CID 82077593
(E)-3-amino-2-phenyl-3-pyrimidin-2-ylprop-2-enenitrile
CID 114553080
4-bromopyridine
CID 67630228
3-amino-3-phenyl-2-pyridin-2-ylprop-2-enenitrile
CID 4114741
(Z)-3-(5-bromo-4-methylthiophen-2-yl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
CID 80524794
4-bromopyridine;dihydrochloride
CID 141095562
2-[1-(4-bromophenyl)ethylidene]propanedinitrile
CID 793588
CID 59967656
CID 59967656

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile (CID 113365334) is (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile is N#C/C(=C(/N)c1ccc(Br)cc1)c1ccncc1.
What is the InChIKey of (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is GDOPWXNAVXKBRP-YPKPFQOOSA-N. The full InChI is InChI=1S/C14H10BrN3/c15-12-3-1-11(2-4-12)14(17)13(9-16)10-5-7-18-8-6-10/h1-8H,17H2/b14-13-.
What are the key properties of (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile?
(E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 300.16 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(4-bromophenyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 113365334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).