6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid

C13H13NO4S — CID 87259878

IUPAC6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(CC1=CC=CSC1)[N+](=O)[O-]
InChIInChI=1S/C13H13NO4S/c15-12(16)11-5-1-2-6-13(11,14(17)18)8-10-4-3-7-19-9-10/h1-7,11H,8-9H2,(H,15,16)
InChIKeyLUURACKULLFXFF-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.41
Rot. Bonds4

About 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 87259878) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID87259878
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(CC1=CC=CSC1)[N+](=O)[O-]
InChIInChI=1S/C13H13NO4S/c15-12(16)11-5-1-2-6-13(11,14(17)18)8-10-4-3-7-19-9-10/h1-7,11H,8-9H2,(H,15,16)
InChIKeyLUURACKULLFXFF-UHFFFAOYSA-N
XLogP2.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 87259878) is 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(CC1=CC=CSC1)[N+](=O)[O-].
What is the InChIKey of 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LUURACKULLFXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-12(16)11-5-1-2-6-13(11,14(17)18)8-10-4-3-7-19-9-10/h1-7,11H,8-9H2,(H,15,16).
What are the key properties of 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-6-(2H-thiopyran-3-ylmethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 87259878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).