ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate

C12H20N2O5 — CID 178006746

IUPACethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate
SMILESCC.CC.COC(=O)c1cc([N+](=O)[O-])cc(CO)n1
InChIInChI=1S/C8H8N2O5.2C2H6/c1-15-8(12)7-3-6(10(13)14)2-5(4-11)9-7;2*1-2/h2-3,11H,4H2,1H3;2*1-2H3
InChIKeyZVHGHHJZMCJIMB-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.32
Rot. Bonds3

About ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate

ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate (PubChem CID 178006746) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate
PubChem CID178006746
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Nameethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate
SMILESCC.CC.COC(=O)c1cc([N+](=O)[O-])cc(CO)n1
InChIInChI=1S/C8H8N2O5.2C2H6/c1-15-8(12)7-3-6(10(13)14)2-5(4-11)9-7;2*1-2/h2-3,11H,4H2,1H3;2*1-2H3
InChIKeyZVHGHHJZMCJIMB-UHFFFAOYSA-N
XLogP2.32
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247
methyl 6-(hydroxymethyl)-4-methylpyridine-2-carboxylate
CID 72942071
methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate
CID 70862034
ethane;methyl 6-(hydroxymethyl)-4-phenylpyridine-2-carboxylate
CID 142291792
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
CID 134350178
carbon dioxide;methyl 6-(hydroxymethyl)-4-iodopyridine-2-carboxylate;methyl 4-iodo-6-methylpyridine-2-carboxylate
CID 158160079
methyl 2-(6-bromo-4-nitro-2-pyridinyl)acetate
CID 133097972
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 118703818
ethyl 4-nitro-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133096774

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate?
The IUPAC name of ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate (CID 178006746) is ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate.
What is the SMILES notation for ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate?
The canonical SMILES for ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate is CC.CC.COC(=O)c1cc([N+](=O)[O-])cc(CO)n1.
What is the InChIKey of ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate?
The InChIKey is ZVHGHHJZMCJIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5.2C2H6/c1-15-8(12)7-3-6(10(13)14)2-5(4-11)9-7;2*1-2/h2-3,11H,4H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate?
ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-(hydroxymethyl)-4-nitropyridine-2-carboxylate is sourced from PubChem (CID 178006746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).