1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol

C9H12N2O4 — CID 59339701

IUPAC1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol
SMILESCOc1ccc(C(O)C(C)[N+](=O)[O-])cn1
InChIInChI=1S/C9H12N2O4/c1-6(11(13)14)9(12)7-3-4-8(15-2)10-5-7/h3-6,9,12H,1-2H3
InChIKeyQSYBBSSTNHBVFY-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.79
Rot. Bonds4

About 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol

1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol (PubChem CID 59339701) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol
PubChem CID59339701
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol
SMILESCOc1ccc(C(O)C(C)[N+](=O)[O-])cn1
InChIInChI=1S/C9H12N2O4/c1-6(11(13)14)9(12)7-3-4-8(15-2)10-5-7/h3-6,9,12H,1-2H3
InChIKeyQSYBBSSTNHBVFY-UHFFFAOYSA-N
XLogP0.79
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.79
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

1-(6-methoxy-3-pyridinyl)-2-methylbutan-1-ol
CID 114938063
4-bromo-1-(6-methoxy-3-pyridinyl)butane-1,2-diol
CID 171891786
methyl 2,3-dihydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 171863841
2-amino-1-(6-methoxy-3-pyridinyl)butan-1-ol
CID 114937489
ethyl (2S,3R)-2-amino-3-hydroxy-3-(6-methoxy-3-pyridinyl)propanoate
CID 124593930
bis(6-methoxy-3-pyridinyl)methanol;ethane
CID 145185177
dimethyl 2-[(1R)-1-(6-methoxy-3-pyridinyl)-2-nitroethyl]propanedioate
CID 118132770
(1S)-1-amino-1-(6-methoxy-3-pyridinyl)propan-2-ol
CID 130700644
2-methoxy-1-(6-methoxy-3-pyridinyl)ethanol
CID 114937935
2-methoxy-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 114938188
N-[3,4-dihydroxy-4-(6-methoxy-3-pyridinyl)butyl]acetamide
CID 171882826
methyl 2-[hydroxy-(6-methoxy-3-pyridinyl)methyl]hexanoate
CID 114938482

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol (CID 59339701) is 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol is COc1ccc(C(O)C(C)[N+](=O)[O-])cn1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol?
The InChIKey is QSYBBSSTNHBVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(11(13)14)9(12)7-3-4-8(15-2)10-5-7/h3-6,9,12H,1-2H3.
What are the key properties of 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol?
1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol has a molecular weight of 212.21 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-2-nitropropan-1-ol is sourced from PubChem (CID 59339701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).