ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate

C15H20N2O5 — CID 21186665

IUPACethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)C(CO[N+](=O)[O-])CCCC2
InChIInChI=1S/C15H20N2O5/c1-3-21-15(18)13-8-11-6-4-5-7-12(9-22-17(19)20)14(11)16-10(13)2/h8,12H,3-7,9H2,1-2H3
InChIKeyGDTFAIVZCKKLCF-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.59
Rot. Bonds5

About ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate

ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate (PubChem CID 21186665) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
PubChem CID21186665
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(nc1C)C(CO[N+](=O)[O-])CCCC2
InChIInChI=1S/C15H20N2O5/c1-3-21-15(18)13-8-11-6-4-5-7-12(9-22-17(19)20)14(11)16-10(13)2/h8,12H,3-7,9H2,1-2H3
InChIKeyGDTFAIVZCKKLCF-UHFFFAOYSA-N
XLogP2.59
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate (CID 21186665) is ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(nc1C)C(CO[N+](=O)[O-])CCCC2.
What is the InChIKey of ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
The InChIKey is GDTFAIVZCKKLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-21-15(18)13-8-11-6-4-5-7-12(9-22-17(19)20)14(11)16-10(13)2/h8,12H,3-7,9H2,1-2H3.
What are the key properties of ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate?
ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-9-(nitrooxymethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxylate is sourced from PubChem (CID 21186665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).