3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C22H14BrN3O5 — CID 4619439

IUPAC3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrN3O5/c23-19-6-9-22(31-14-15-4-7-20(8-5-15)25(27)28)17(11-19)10-18(13-24)16-2-1-3-21(12-16)26(29)30/h1-12H,14H2
InChIKeyMFIKOIMUUMFKBP-UHFFFAOYSA-N
MW480.27 g/mol
LogP5.91
Rot. Bonds7

About 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile

3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4619439) has the molecular formula C22H14BrN3O5 and a molecular weight of 480.27 g/mol. Its IUPAC name is 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID4619439
Molecular FormulaC22H14BrN3O5
Molecular Weight480.27 g/mol
Exact Mass479.01
IUPAC Name3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H14BrN3O5/c23-19-6-9-22(31-14-15-4-7-20(8-5-15)25(27)28)17(11-19)10-18(13-24)16-2-1-3-21(12-16)26(29)30/h1-12H,14H2
InChIKeyMFIKOIMUUMFKBP-UHFFFAOYSA-N
XLogP5.91
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(5-bromo-2-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 1259672
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3910692
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4645518
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239560
3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3448728
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
4-[(Z)-1-cyano-2-[2-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzonitrile
CID 1303558

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 4619439) is 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cc(Br)ccc1OCc1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is MFIKOIMUUMFKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O5/c23-19-6-9-22(31-14-15-4-7-20(8-5-15)25(27)28)17(11-19)10-18(13-24)16-2-1-3-21(12-16)26(29)30/h1-12H,14H2.
What are the key properties of 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 480.27 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4619439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).