(1S)-1-(3-methoxyphenyl)-2-nitroethanol

C9H11NO4 — CID 101032384

IUPAC(1S)-1-(3-methoxyphenyl)-2-nitroethanol
SMILESCOc1cccc([C@H](O)C[N+](=O)[O-])c1
InChIInChI=1S/C9H11NO4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyJMSCBFOLZGXSIY-SECBINFHSA-N
MW197.19 g/mol
LogP1.01
Rot. Bonds4

About (1S)-1-(3-methoxyphenyl)-2-nitroethanol

(1S)-1-(3-methoxyphenyl)-2-nitroethanol (PubChem CID 101032384) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-2-nitroethanol.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-2-nitroethanol
PubChem CID101032384
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name(1S)-1-(3-methoxyphenyl)-2-nitroethanol
SMILESCOc1cccc([C@H](O)C[N+](=O)[O-])c1
InChIInChI=1S/C9H11NO4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyJMSCBFOLZGXSIY-SECBINFHSA-N
XLogP1.01
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.01
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-(3-methoxyphenyl)-2-nitroethanol?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-2-nitroethanol (CID 101032384) is (1S)-1-(3-methoxyphenyl)-2-nitroethanol.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-2-nitroethanol?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-2-nitroethanol is COc1cccc([C@H](O)C[N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-2-nitroethanol?
The InChIKey is JMSCBFOLZGXSIY-SECBINFHSA-N. The full InChI is InChI=1S/C9H11NO4/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3/t9-/m1/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-2-nitroethanol?
(1S)-1-(3-methoxyphenyl)-2-nitroethanol has a molecular weight of 197.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-2-nitroethanol is sourced from PubChem (CID 101032384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).