(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol

C10H8ClNO4 — CID 132500635

IUPAC(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1cc2ccc(Cl)cc2o1
InChIInChI=1S/C10H8ClNO4/c11-7-2-1-6-3-10(16-9(6)4-7)8(13)5-12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
InChIKeyWGIRQFBSOURSPC-QMMMGPOBSA-N
MW241.63 g/mol
LogP2.40
Rot. Bonds3

About (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol

(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol (PubChem CID 132500635) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol
PubChem CID132500635
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol
SMILESO=[N+]([O-])C[C@H](O)c1cc2ccc(Cl)cc2o1
InChIInChI=1S/C10H8ClNO4/c11-7-2-1-6-3-10(16-9(6)4-7)8(13)5-12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
InChIKeyWGIRQFBSOURSPC-QMMMGPOBSA-N
XLogP2.40
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(6-chloro-1-benzofuran-2-yl)propan-1-ol
CID 117122391
(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
CID 132500627
(1S)-1-(5-chloro-1-benzofuran-2-yl)propan-1-ol
CID 96826863
1-(5-chloro-1-benzofuran-2-yl)-2-(4-chlorophenyl)ethanol
CID 114726287
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
6-chloro-2-nitro-1,3-benzoxazole
CID 130840630
2-(6-chloro-1-benzofuran-2-yl)acetic acid
CID 82612573
1-(5-chloro-1-benzofuran-2-yl)-2-propan-2-yloxyethanol
CID 105129479
2-(6-chloro-1-benzofuran-2-yl)-2-oxoacetamide
CID 144811542
1-(1-benzofuran-2-yl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103038983
1-(5-chloro-1-benzofuran-2-yl)-4-methoxypentan-1-ol
CID 105129366
1-(5-chloro-1-benzofuran-2-yl)-2-cycloheptylethanol
CID 115836585

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol?
The IUPAC name of (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol (CID 132500635) is (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol.
What is the SMILES notation for (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol?
The canonical SMILES for (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol is O=[N+]([O-])C[C@H](O)c1cc2ccc(Cl)cc2o1.
What is the InChIKey of (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol?
The InChIKey is WGIRQFBSOURSPC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H8ClNO4/c11-7-2-1-6-3-10(16-9(6)4-7)8(13)5-12(14)15/h1-4,8,13H,5H2/t8-/m0/s1.
What are the key properties of (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol?
(1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol has a molecular weight of 241.63 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-chloro-1-benzofuran-2-yl)-2-nitroethanol is sourced from PubChem (CID 132500635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).