5-(4-bromobut-1-enyl)-2-nitrophenol

C10H10BrNO3 — CID 170497905

IUPAC5-(4-bromobut-1-enyl)-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C=CCCBr)cc1O
InChIInChI=1S/C10H10BrNO3/c11-6-2-1-3-8-4-5-9(12(14)15)10(13)7-8/h1,3-5,7,13H,2,6H2
InChIKeyDIOQUHVPGNLNHK-UHFFFAOYSA-N
MW272.10 g/mol
LogP3.10
Rot. Bonds4

About 5-(4-bromobut-1-enyl)-2-nitrophenol

5-(4-bromobut-1-enyl)-2-nitrophenol (PubChem CID 170497905) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 5-(4-bromobut-1-enyl)-2-nitrophenol.

Molecular Properties

Compound Name5-(4-bromobut-1-enyl)-2-nitrophenol
PubChem CID170497905
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name5-(4-bromobut-1-enyl)-2-nitrophenol
SMILESO=[N+]([O-])c1ccc(C=CCCBr)cc1O
InChIInChI=1S/C10H10BrNO3/c11-6-2-1-3-8-4-5-9(12(14)15)10(13)7-8/h1,3-5,7,13H,2,6H2
InChIKeyDIOQUHVPGNLNHK-UHFFFAOYSA-N
XLogP3.10
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 53.10
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'}

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Related Compounds

5-(3-chloroprop-1-enyl)-2-nitrophenol
CID 169477764
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109
4-(4-chlorobut-1-enyl)-2-nitrophenol
CID 170499602
(E)-3-(3-hydroxy-4-nitrophenyl)prop-2-enamide
CID 21184793
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
(E)-3-(3-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 59917054
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
1-(4-bromobut-1-enyl)-4-fluoro-2-nitrobenzene
CID 170497851
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
5-[(Z)-2-(6-methyl-2-pyridinyl)ethenyl]-2-nitrophenol
CID 69157141

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-enyl)-2-nitrophenol?
The IUPAC name of 5-(4-bromobut-1-enyl)-2-nitrophenol (CID 170497905) is 5-(4-bromobut-1-enyl)-2-nitrophenol.
What is the SMILES notation for 5-(4-bromobut-1-enyl)-2-nitrophenol?
The canonical SMILES for 5-(4-bromobut-1-enyl)-2-nitrophenol is O=[N+]([O-])c1ccc(C=CCCBr)cc1O.
What is the InChIKey of 5-(4-bromobut-1-enyl)-2-nitrophenol?
The InChIKey is DIOQUHVPGNLNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c11-6-2-1-3-8-4-5-9(12(14)15)10(13)7-8/h1,3-5,7,13H,2,6H2.
What are the key properties of 5-(4-bromobut-1-enyl)-2-nitrophenol?
5-(4-bromobut-1-enyl)-2-nitrophenol has a molecular weight of 272.10 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-enyl)-2-nitrophenol is sourced from PubChem (CID 170497905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).