2-(3-bromoprop-1-enyl)-4-nitrophenol

C9H8BrNO3 — CID 169475913

IUPAC2-(3-bromoprop-1-enyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=CCBr)c1
InChIInChI=1S/C9H8BrNO3/c10-5-1-2-7-6-8(11(13)14)3-4-9(7)12/h1-4,6,12H,5H2
InChIKeyFRALLQZGBDZGSN-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.71
Rot. Bonds3

About 2-(3-bromoprop-1-enyl)-4-nitrophenol

2-(3-bromoprop-1-enyl)-4-nitrophenol (PubChem CID 169475913) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 2-(3-bromoprop-1-enyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(3-bromoprop-1-enyl)-4-nitrophenol
PubChem CID169475913
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name2-(3-bromoprop-1-enyl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(C=CCBr)c1
InChIInChI=1S/C9H8BrNO3/c10-5-1-2-7-6-8(11(13)14)3-4-9(7)12/h1-4,6,12H,5H2
InChIKeyFRALLQZGBDZGSN-UHFFFAOYSA-N
XLogP2.71
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromoprop-1-enyl)-4-nitrophenol 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

2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
CID 169476312
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
1-[(E)-3-bromoprop-1-enyl]-4-nitrobenzene
CID 10444388
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
CID 118720095
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
4-chloro-2-[(E)-2-(2,4-dinitrophenyl)ethenyl]phenol
CID 6083825
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoprop-1-enyl)-4-nitrophenol?
The IUPAC name of 2-(3-bromoprop-1-enyl)-4-nitrophenol (CID 169475913) is 2-(3-bromoprop-1-enyl)-4-nitrophenol.
What is the SMILES notation for 2-(3-bromoprop-1-enyl)-4-nitrophenol?
The canonical SMILES for 2-(3-bromoprop-1-enyl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(C=CCBr)c1.
What is the InChIKey of 2-(3-bromoprop-1-enyl)-4-nitrophenol?
The InChIKey is FRALLQZGBDZGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-5-1-2-7-6-8(11(13)14)3-4-9(7)12/h1-4,6,12H,5H2.
What are the key properties of 2-(3-bromoprop-1-enyl)-4-nitrophenol?
2-(3-bromoprop-1-enyl)-4-nitrophenol has a molecular weight of 258.07 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoprop-1-enyl)-4-nitrophenol is sourced from PubChem (CID 169475913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).