4-(4-chlorobut-1-enyl)-2-nitrophenol

C10H10ClNO3 — CID 170499602

IUPAC4-(4-chlorobut-1-enyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(C=CCCCl)ccc1O
InChIInChI=1S/C10H10ClNO3/c11-6-2-1-3-8-4-5-10(13)9(7-8)12(14)15/h1,3-5,7,13H,2,6H2
InChIKeyICHJNQVTWCNDAX-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.94
Rot. Bonds4

About 4-(4-chlorobut-1-enyl)-2-nitrophenol

4-(4-chlorobut-1-enyl)-2-nitrophenol (PubChem CID 170499602) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)-2-nitrophenol
PubChem CID170499602
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name4-(4-chlorobut-1-enyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(C=CCCCl)ccc1O
InChIInChI=1S/C10H10ClNO3/c11-6-2-1-3-8-4-5-10(13)9(7-8)12(14)15/h1,3-5,7,13H,2,6H2
InChIKeyICHJNQVTWCNDAX-UHFFFAOYSA-N
XLogP2.94
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.94
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

2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
5-(3-chloroprop-1-enyl)-2-nitrophenol
CID 169477764
4-hydroxy-3-nitrobenzaldehyde
CID 18169
5-(4-bromobut-1-enyl)-2-nitrophenol
CID 170497905
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
4-(chloromethylsulfonyl)-2-nitrophenol
CID 12707623
5-(4-chlorobut-1-enyl)-2-hydroxybenzamide
CID 170499566
4-(4-chlorobut-1-enyl)-2-hydroxybenzaldehyde
CID 170498999
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
4-(3-hydroxy-4-nitrophenyl)but-3-enal
CID 170482322

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-enyl)-2-nitrophenol?
The IUPAC name of 4-(4-chlorobut-1-enyl)-2-nitrophenol (CID 170499602) is 4-(4-chlorobut-1-enyl)-2-nitrophenol.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)-2-nitrophenol?
The canonical SMILES for 4-(4-chlorobut-1-enyl)-2-nitrophenol is O=[N+]([O-])c1cc(C=CCCCl)ccc1O.
What is the InChIKey of 4-(4-chlorobut-1-enyl)-2-nitrophenol?
The InChIKey is ICHJNQVTWCNDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-6-2-1-3-8-4-5-10(13)9(7-8)12(14)15/h1,3-5,7,13H,2,6H2.
What are the key properties of 4-(4-chlorobut-1-enyl)-2-nitrophenol?
4-(4-chlorobut-1-enyl)-2-nitrophenol has a molecular weight of 227.65 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)-2-nitrophenol is sourced from PubChem (CID 170499602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).