(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C16H15NO4S — CID 7926127

IUPAC(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H15NO4S/c18-16(21-13-7-4-6-12(10-13)17(19)20)15-9-11-5-2-1-3-8-14(11)22-15/h4,6-7,9-10H,1-3,5,8H2
InChIKeyOQXGWTPPOROVQZ-UHFFFAOYSA-N
MW317.37 g/mol
LogP4.14
Rot. Bonds3

About (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 7926127) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID7926127
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H15NO4S/c18-16(21-13-7-4-6-12(10-13)17(19)20)15-9-11-5-2-1-3-8-14(11)22-15/h4,6-7,9-10H,1-3,5,8H2
InChIKeyOQXGWTPPOROVQZ-UHFFFAOYSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 54.14
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 7926127) is (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is O=C(Oc1cccc([N+](=O)[O-])c1)c1cc2c(s1)CCCCC2.
What is the InChIKey of (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is OQXGWTPPOROVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(21-13-7-4-6-12(10-13)17(19)20)15-9-11-5-2-1-3-8-14(11)22-15/h4,6-7,9-10H,1-3,5,8H2.
What are the key properties of (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
(3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 7926127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).