2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone

C12H12ClNO5 — CID 147706651

IUPAC2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone
SMILESO=C(Cc1c(Cl)cc(O)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H12ClNO5/c13-10-3-8(15)4-11(14(17)18)9(10)5-12(16)7-1-2-19-6-7/h3-4,7,15H,1-2,5-6H2
InChIKeyGTXOKVNRVQTOEL-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.10
Rot. Bonds4

About 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone

2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone (PubChem CID 147706651) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone
PubChem CID147706651
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone
SMILESO=C(Cc1c(Cl)cc(O)cc1[N+](=O)[O-])C1CCOC1
InChIInChI=1S/C12H12ClNO5/c13-10-3-8(15)4-11(14(17)18)9(10)5-12(16)7-1-2-19-6-7/h3-4,7,15H,1-2,5-6H2
InChIKeyGTXOKVNRVQTOEL-UHFFFAOYSA-N
XLogP2.10
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone (CID 147706651) is 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone is O=C(Cc1c(Cl)cc(O)cc1[N+](=O)[O-])C1CCOC1.
What is the InChIKey of 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone?
The InChIKey is GTXOKVNRVQTOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c13-10-3-8(15)4-11(14(17)18)9(10)5-12(16)7-1-2-19-6-7/h3-4,7,15H,1-2,5-6H2.
What are the key properties of 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone?
2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone has a molecular weight of 285.68 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-hydroxy-6-nitrophenyl)-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 147706651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).