2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile

C15H9BrN2O2 — CID 2973439

IUPAC2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrN2O2/c16-14-6-4-12(5-7-14)13(10-17)8-11-2-1-3-15(9-11)18(19)20/h1-9H
InChIKeyUDEBASSUIWIXNK-UHFFFAOYSA-N
MW329.15 g/mol
LogP4.42
Rot. Bonds3

About 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile

2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 2973439) has the molecular formula C15H9BrN2O2 and a molecular weight of 329.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID2973439
Molecular FormulaC15H9BrN2O2
Molecular Weight329.15 g/mol
Exact Mass327.98
IUPAC Name2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C15H9BrN2O2/c16-14-6-4-12(5-7-14)13(10-17)8-11-2-1-3-15(9-11)18(19)20/h1-9H
InChIKeyUDEBASSUIWIXNK-UHFFFAOYSA-N
XLogP4.42
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
(E)-2-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-enenitrile
CID 75123863
3-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-1-cyanoethenyl]phenyl]prop-2-enenitrile
CID 4166227
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid
CID 60603007
2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 3833962

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile (CID 2973439) is 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is UDEBASSUIWIXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O2/c16-14-6-4-12(5-7-14)13(10-17)8-11-2-1-3-15(9-11)18(19)20/h1-9H.
What are the key properties of 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile?
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 329.15 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2973439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).