ethyl formate;4-methyl-3-nitropyridine

C9H12N2O4 — CID 174926168

IUPACethyl formate;4-methyl-3-nitropyridine
SMILESCCOC=O.Cc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2.C3H6O2/c1-5-2-3-7-4-6(5)8(9)10;1-2-5-3-4/h2-4H,1H3;3H,2H2,1H3
InChIKeySCVWQGJONYAYBA-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.48
Rot. Bonds3

About ethyl formate;4-methyl-3-nitropyridine

ethyl formate;4-methyl-3-nitropyridine (PubChem CID 174926168) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is ethyl formate;4-methyl-3-nitropyridine.

Molecular Properties

Compound Nameethyl formate;4-methyl-3-nitropyridine
PubChem CID174926168
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Nameethyl formate;4-methyl-3-nitropyridine
SMILESCCOC=O.Cc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O2.C3H6O2/c1-5-2-3-7-4-6(5)8(9)10;1-2-5-3-4/h2-4H,1H3;3H,2H2,1H3
InChIKeySCVWQGJONYAYBA-UHFFFAOYSA-N
XLogP1.48
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

ethyl formate;5-nitro-1H-imidazole
CID 174696981
2-(3-amino-4-pyridinyl)ethanol;methane;methanol;4-methyl-3-nitropyridine;2-(3-nitro-4-pyridinyl)ethanol
CID 157061329
ethyl formate;7-nitro-N-pyridin-3-yl-1H-indol-4-amine
CID 174864172
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
N-(3-nitro-4-pyridinyl)formamide
CID 174895660
3-bromo-4-(4-methyl-3-nitrophenoxy)pyridine
CID 114252563
4-tert-butyl-3-nitropyridine
CID 59463874
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
4-(2-methylpropyl)-3-nitropyridine
CID 165439022
3,5-dinitro-1H-indole;ethyl formate
CID 157479221
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228

Frequently Asked Questions

What is the IUPAC name of ethyl formate;4-methyl-3-nitropyridine?
The IUPAC name of ethyl formate;4-methyl-3-nitropyridine (CID 174926168) is ethyl formate;4-methyl-3-nitropyridine.
What is the SMILES notation for ethyl formate;4-methyl-3-nitropyridine?
The canonical SMILES for ethyl formate;4-methyl-3-nitropyridine is CCOC=O.Cc1ccncc1[N+](=O)[O-].
What is the InChIKey of ethyl formate;4-methyl-3-nitropyridine?
The InChIKey is SCVWQGJONYAYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.C3H6O2/c1-5-2-3-7-4-6(5)8(9)10;1-2-5-3-4/h2-4H,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;4-methyl-3-nitropyridine?
ethyl formate;4-methyl-3-nitropyridine has a molecular weight of 212.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;4-methyl-3-nitropyridine is sourced from PubChem (CID 174926168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).