ethyl 6-methyl-5-nitropyridine-3-carboxylate

C9H10N2O4 — CID 86811223

IUPACethyl 6-methyl-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-3-15-9(12)7-4-8(11(13)14)6(2)10-5-7/h4-5H,3H2,1-2H3
InChIKeyWQJCHEKAIFDWTN-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.47
Rot. Bonds3

About ethyl 6-methyl-5-nitropyridine-3-carboxylate

ethyl 6-methyl-5-nitropyridine-3-carboxylate (PubChem CID 86811223) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is ethyl 6-methyl-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-5-nitropyridine-3-carboxylate
PubChem CID86811223
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Nameethyl 6-methyl-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N2O4/c1-3-15-9(12)7-4-8(11(13)14)6(2)10-5-7/h4-5H,3H2,1-2H3
InChIKeyWQJCHEKAIFDWTN-UHFFFAOYSA-N
XLogP1.47
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
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

Diethyl 2,5-pyridinedicarboxylate
CID 254728
Ethyl 2-methylnicotinate
CID 74401
Methyl 6-methylnicotinate
CID 231548
3-(Ethoxycarbonyl)pyridin-1-ium-1-olate
CID 253138
Methyl 6-formylpyridine-3-carboxylate
CID 586269
5-Nitronicotinic acid
CID 1514301
Methyl 5-nitropicolinate
CID 12457882
Methyl 6-chloro-5-nitronicotinate
CID 346961
3-Nitrobenzyl nicotinate
CID 891433
2-Pyridinepropanol, 4-nitrobenzoate (ester), hydrochloride
CID 201212
3-Pyridinepropanol, 4-nitrobenzoate (ester), hydrochloride
CID 201214
Methyl 5-aminopyridine-3-carboxylate
CID 1514432

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-5-nitropyridine-3-carboxylate (CID 86811223) is ethyl 6-methyl-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-5-nitropyridine-3-carboxylate is CCOC(=O)c1cnc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-methyl-5-nitropyridine-3-carboxylate?
The InChIKey is WQJCHEKAIFDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-3-15-9(12)7-4-8(11(13)14)6(2)10-5-7/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-5-nitropyridine-3-carboxylate?
ethyl 6-methyl-5-nitropyridine-3-carboxylate has a molecular weight of 210.19 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 86811223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).