1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol

C15H15NO4 — CID 10912680

IUPAC1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol
SMILESO=[N+]([O-])/C=C/c1c(O)ccc2oc3c(c12)CCCCC3
InChIInChI=1S/C15H15NO4/c17-12-6-7-14-15(10(12)8-9-16(18)19)11-4-2-1-3-5-13(11)20-14/h6-9,17H,1-5H2/b9-8+
InChIKeyKHGVJDSZPAFRLG-CMDGGOBGSA-N
MW273.29 g/mol
LogP3.65
Rot. Bonds2

About 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol

1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol (PubChem CID 10912680) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol.

Molecular Properties

Compound Name1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol
PubChem CID10912680
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol
SMILESO=[N+]([O-])/C=C/c1c(O)ccc2oc3c(c12)CCCCC3
InChIInChI=1S/C15H15NO4/c17-12-6-7-14-15(10(12)8-9-16(18)19)11-4-2-1-3-5-13(11)20-14/h6-9,17H,1-5H2/b9-8+
InChIKeyKHGVJDSZPAFRLG-CMDGGOBGSA-N
XLogP3.65
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.65
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 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol?
The IUPAC name of 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol (CID 10912680) is 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol.
What is the SMILES notation for 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol?
The canonical SMILES for 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol is O=[N+]([O-])/C=C/c1c(O)ccc2oc3c(c12)CCCCC3.
What is the InChIKey of 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol?
The InChIKey is KHGVJDSZPAFRLG-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H15NO4/c17-12-6-7-14-15(10(12)8-9-16(18)19)11-4-2-1-3-5-13(11)20-14/h6-9,17H,1-5H2/b9-8+.
What are the key properties of 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol?
1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol has a molecular weight of 273.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-nitroethenyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol is sourced from PubChem (CID 10912680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).