2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate

C19H13O2- — CID 18724770

IUPAC2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate
SMILESO=C1/C(=C/C2=C([O-])c3ccccc3C2)Cc2ccccc21
InChIInChI=1S/C19H14O2/c20-18-14(9-12-5-1-3-7-16(12)18)11-15-10-13-6-2-4-8-17(13)19(15)21/h1-8,11,20H,9-10H2/p-1/b15-11+
InChIKeyKNKRPMZZURKSBW-RVDMUPIBSA-M
MW273.31 g/mol
LogP2.68
Rot. Bonds1

About 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate

2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate (PubChem CID 18724770) has the molecular formula C19H13O2- and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate.

Molecular Properties

Compound Name2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate
PubChem CID18724770
Molecular FormulaC19H13O2-
Molecular Weight273.31 g/mol
Exact Mass273.09
IUPAC Name2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate
SMILESO=C1/C(=C/C2=C([O-])c3ccccc3C2)Cc2ccccc21
InChIInChI=1S/C19H14O2/c20-18-14(9-12-5-1-3-7-16(12)18)11-15-10-13-6-2-4-8-17(13)19(15)21/h1-8,11,20H,9-10H2/p-1/b15-11+
InChIKeyKNKRPMZZURKSBW-RVDMUPIBSA-M
XLogP2.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate?
The IUPAC name of 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate (CID 18724770) is 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate.
What is the SMILES notation for 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate?
The canonical SMILES for 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate is O=C1/C(=C/C2=C([O-])c3ccccc3C2)Cc2ccccc21.
What is the InChIKey of 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate?
The InChIKey is KNKRPMZZURKSBW-RVDMUPIBSA-M. The full InChI is InChI=1S/C19H14O2/c20-18-14(9-12-5-1-3-7-16(12)18)11-15-10-13-6-2-4-8-17(13)19(15)21/h1-8,11,20H,9-10H2/p-1/b15-11+.
What are the key properties of 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate?
2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate has a molecular weight of 273.31 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-3H-inden-1-olate is sourced from PubChem (CID 18724770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).