1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane

C13H23ClN2O4 — CID 177215701

IUPAC1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane
SMILESCC.CC.COc1nc(Cl)cc(C)c1C(O)C[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4.2C2H6/c1-5-3-7(10)11-9(16-2)8(5)6(13)4-12(14)15;2*1-2/h3,6,13H,4H2,1-2H3;2*1-2H3
InChIKeyOIWGYUMGMNZNNL-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.41
Rot. Bonds4

About 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane

1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane (PubChem CID 177215701) has the molecular formula C13H23ClN2O4 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane.

Molecular Properties

Compound Name1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane
PubChem CID177215701
Molecular FormulaC13H23ClN2O4
Molecular Weight306.79 g/mol
Exact Mass306.13
IUPAC Name1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane
SMILESCC.CC.COc1nc(Cl)cc(C)c1C(O)C[N+](=O)[O-]
InChIInChI=1S/C9H11ClN2O4.2C2H6/c1-5-3-7(10)11-9(16-2)8(5)6(13)4-12(14)15;2*1-2/h3,6,13H,4H2,1-2H3;2*1-2H3
InChIKeyOIWGYUMGMNZNNL-UHFFFAOYSA-N
XLogP3.41
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane
CID 144911088
2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511
(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol
CID 125467031
ethane;2-methoxy-4,6-dimethyl-3-propan-2-ylpyridine
CID 171625416
1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol
CID 141407344
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
2-[3-(difluoromethyl)-2-methoxy-6-nitro-4-pyridinyl]acetic acid
CID 133099947
6-chloro-3-methoxy-4-methylpyridazine;ethane
CID 143997132
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
CID 132500627

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane?
The IUPAC name of 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane (CID 177215701) is 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane.
What is the SMILES notation for 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane?
The canonical SMILES for 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane is CC.CC.COc1nc(Cl)cc(C)c1C(O)C[N+](=O)[O-].
What is the InChIKey of 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane?
The InChIKey is OIWGYUMGMNZNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4.2C2H6/c1-5-3-7(10)11-9(16-2)8(5)6(13)4-12(14)15;2*1-2/h3,6,13H,4H2,1-2H3;2*1-2H3.
What are the key properties of 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane?
1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane has a molecular weight of 306.79 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane is sourced from PubChem (CID 177215701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).