1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone

C12H8ClNO5 — CID 101497321

IUPAC1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8ClNO5/c13-7-1-2-8(9(5-7)14(17)18)11-3-4-12(19-11)10(16)6-15/h1-5,15H,6H2
InChIKeyNWNYLJWEYXCLDJ-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.68
Rot. Bonds4

About 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone

1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone (PubChem CID 101497321) has the molecular formula C12H8ClNO5 and a molecular weight of 281.65 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone
PubChem CID101497321
Molecular FormulaC12H8ClNO5
Molecular Weight281.65 g/mol
Exact Mass281.01
IUPAC Name1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8ClNO5/c13-7-1-2-8(9(5-7)14(17)18)11-3-4-12(19-11)10(16)6-15/h1-5,15H,6H2
InChIKeyNWNYLJWEYXCLDJ-UHFFFAOYSA-N
XLogP2.68
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.68
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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Related Compounds

5-(4-chloro-2-nitrophenyl)-N-phenylfuran-2-carboxamide
CID 2986929
2-(4-chloro-2-nitrophenyl)-5-ethylfuran
CID 121010413
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-(2-chlorophenothiazin-10-yl)methanone
CID 91689696
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
N-(4-chloro-2-nitrophenyl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 5153944
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 17015024
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 6932977
2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 789763
5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
CID 18180346
1-[5-(4-chloro-2-fluorophenyl)furan-2-yl]propan-1-one
CID 55097729
5-(4-bromo-2-nitrophenyl)furan-2-carbohydrazide
CID 95911264

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone?
The IUPAC name of 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone (CID 101497321) is 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone is O=C(CO)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone?
The InChIKey is NWNYLJWEYXCLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO5/c13-7-1-2-8(9(5-7)14(17)18)11-3-4-12(19-11)10(16)6-15/h1-5,15H,6H2.
What are the key properties of 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone?
1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone has a molecular weight of 281.65 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone is sourced from PubChem (CID 101497321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).