[4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate

C15H20F3N3O5S — CID 54511031

IUPAC[4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESCC(C)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C15H20F3N3O5S/c1-9(2)8-19-12-10-6-4-3-5-7-11(10)20-14(13(12)21(22)23)26-27(24,25)15(16,17)18/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyYJCZNJQZAJSZEG-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.56
Rot. Bonds6

About [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate

[4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (PubChem CID 54511031) has the molecular formula C15H20F3N3O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
PubChem CID54511031
Molecular FormulaC15H20F3N3O5S
Molecular Weight411.40 g/mol
Exact Mass411.11
IUPAC Name[4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate
SMILESCC(C)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCCC2
InChIInChI=1S/C15H20F3N3O5S/c1-9(2)8-19-12-10-6-4-3-5-7-11(10)20-14(13(12)21(22)23)26-27(24,25)15(16,17)18/h9H,3-8H2,1-2H3,(H,19,20)
InChIKeyYJCZNJQZAJSZEG-UHFFFAOYSA-N
XLogP3.56
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate (CID 54511031) is [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is CC(C)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCCC2.
What is the InChIKey of [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
The InChIKey is YJCZNJQZAJSZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O5S/c1-9(2)8-19-12-10-6-4-3-5-7-11(10)20-14(13(12)21(22)23)26-27(24,25)15(16,17)18/h9H,3-8H2,1-2H3,(H,19,20).
What are the key properties of [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate?
[4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate has a molecular weight of 411.40 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropylamino)-3-nitro-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54511031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).