4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol

C10H8ClNO3 — CID 23006417

IUPAC4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H8ClNO3/c1-7(13)2-3-8-4-5-9(12(14)15)6-10(8)11/h4-7,13H,1H3
InChIKeyFUMFONBAQFVYOZ-UHFFFAOYSA-N
MW225.63 g/mol
LogP1.98
Rot. Bonds1

About 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol

4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol (PubChem CID 23006417) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol
PubChem CID23006417
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H8ClNO3/c1-7(13)2-3-8-4-5-9(12(14)15)6-10(8)11/h4-7,13H,1H3
InChIKeyFUMFONBAQFVYOZ-UHFFFAOYSA-N
XLogP1.98
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
3-(2-chloro-4-nitrophenyl)pentan-2-ol
CID 55162265
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
potassium 2-chloro-4-nitrophenol
CID 71150199
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
1-chloro-2-(2-methylselanylethynyl)-4-nitrobenzene
CID 135080193
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
CID 113346948
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol?
The IUPAC name of 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol (CID 23006417) is 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol.
What is the SMILES notation for 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol?
The canonical SMILES for 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol is CC(O)C#Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol?
The InChIKey is FUMFONBAQFVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-7(13)2-3-8-4-5-9(12(14)15)6-10(8)11/h4-7,13H,1H3.
What are the key properties of 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol?
4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol has a molecular weight of 225.63 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrophenyl)but-3-yn-2-ol is sourced from PubChem (CID 23006417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).