1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol

C14H14N2O4 — CID 69454199

IUPAC1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol
SMILESCOc1cccnc1-c1ccc(C(O)C[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4/c1-20-13-3-2-8-15-14(13)11-6-4-10(5-7-11)12(17)9-16(18)19/h2-8,12,17H,9H2,1H3
InChIKeyCGTAKQSWGCNGQF-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.07
Rot. Bonds5

About 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol

1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol (PubChem CID 69454199) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol.

Molecular Properties

Compound Name1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol
PubChem CID69454199
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol
SMILESCOc1cccnc1-c1ccc(C(O)C[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4/c1-20-13-3-2-8-15-14(13)11-6-4-10(5-7-11)12(17)9-16(18)19/h2-8,12,17H,9H2,1H3
InChIKeyCGTAKQSWGCNGQF-UHFFFAOYSA-N
XLogP2.07
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.07
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

3-methoxy-2-(4-propan-2-ylphenyl)pyridine
CID 135075051
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
2-(4-chlorophenyl)-3-methoxypyridine
CID 90122541
(1R)-2-nitro-1-pyridin-4-ylethanol
CID 709368
4-(3-methoxy-2-pyridinyl)benzonitrile
CID 67291948
1-(4-iodophenyl)-2-nitroethanol
CID 101345465
1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol
CID 141407344
3-methoxy-2-nitropyridine
CID 556063
tert-butyl N-[[4-(3-methoxy-2-pyridinyl)phenyl]methyl]carbamate
CID 171625964
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol?
The IUPAC name of 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol (CID 69454199) is 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol.
What is the SMILES notation for 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol?
The canonical SMILES for 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol is COc1cccnc1-c1ccc(C(O)C[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol?
The InChIKey is CGTAKQSWGCNGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-13-3-2-8-15-14(13)11-6-4-10(5-7-11)12(17)9-16(18)19/h2-8,12,17H,9H2,1H3.
What are the key properties of 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol?
1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol has a molecular weight of 274.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol is sourced from PubChem (CID 69454199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).