[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate

C12H14N2O5S — CID 59226499

IUPAC[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC=C(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N2O5S/c1-20(17,18)19-10-4-2-9(3-5-10)11-6-7-13-8-12(11)14(15)16/h2,6-8,10H,3-5H2,1H3
InChIKeyIYYZRVOHCFHREY-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.90
Rot. Bonds4

About [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate

[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate (PubChem CID 59226499) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate.

Molecular Properties

Compound Name[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate
PubChem CID59226499
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC=C(c2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N2O5S/c1-20(17,18)19-10-4-2-9(3-5-10)11-6-7-13-8-12(11)14(15)16/h2,6-8,10H,3-5H2,1H3
InChIKeyIYYZRVOHCFHREY-UHFFFAOYSA-N
XLogP1.90
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.90
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate?
The IUPAC name of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate (CID 59226499) is [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate.
What is the SMILES notation for [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate?
The canonical SMILES for [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate is CS(=O)(=O)OC1CC=C(c2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate?
The InChIKey is IYYZRVOHCFHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-20(17,18)19-10-4-2-9(3-5-10)11-6-7-13-8-12(11)14(15)16/h2,6-8,10H,3-5H2,1H3.
What are the key properties of [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate?
[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate has a molecular weight of 298.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate is sourced from PubChem (CID 59226499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).