(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol

C12H11NO4 — CID 177461578

IUPAC(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
SMILESC[C@H](O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H11NO4/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-8,14H,1H3/t8-/m0/s1
InChIKeyYUAREFKRONIWIG-QMMMGPOBSA-N
MW233.22 g/mol
LogP2.91
Rot. Bonds3

About (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol

(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol (PubChem CID 177461578) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
PubChem CID177461578
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
SMILESC[C@H](O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C12H11NO4/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-8,14H,1H3/t8-/m0/s1
InChIKeyYUAREFKRONIWIG-QMMMGPOBSA-N
XLogP2.91
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol (CID 177461578) is (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol is C[C@H](O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol?
The InChIKey is YUAREFKRONIWIG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8(14)11-6-7-12(17-11)9-2-4-10(5-3-9)13(15)16/h2-8,14H,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol?
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol has a molecular weight of 233.22 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol is sourced from PubChem (CID 177461578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).