(2E)-2-(dimethylaminomethylidene)-3H-inden-1-one

C12H13NO — CID 2826073

IUPAC(2E)-2-(dimethylaminomethylidene)-3H-inden-1-one
SMILESCN(C)/C=C1\Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,8H,7H2,1-2H3/b10-8+
InChIKeyPTVLHYNESKGNCV-CSKARUKUSA-N
MW187.24 g/mol
LogP1.87
Rot. Bonds1

About (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one

(2E)-2-(dimethylaminomethylidene)-3H-inden-1-one (PubChem CID 2826073) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-(dimethylaminomethylidene)-3H-inden-1-one
PubChem CID2826073
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(2E)-2-(dimethylaminomethylidene)-3H-inden-1-one
SMILESCN(C)/C=C1\Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,8H,7H2,1-2H3/b10-8+
InChIKeyPTVLHYNESKGNCV-CSKARUKUSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.87
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 (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one?
The IUPAC name of (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one (CID 2826073) is (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one.
What is the SMILES notation for (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one?
The canonical SMILES for (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one is CN(C)/C=C1\Cc2ccccc2C1=O.
What is the InChIKey of (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one?
The InChIKey is PTVLHYNESKGNCV-CSKARUKUSA-N. The full InChI is InChI=1S/C12H13NO/c1-13(2)8-10-7-9-5-3-4-6-11(9)12(10)14/h3-6,8H,7H2,1-2H3/b10-8+.
What are the key properties of (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one?
(2E)-2-(dimethylaminomethylidene)-3H-inden-1-one has a molecular weight of 187.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(dimethylaminomethylidene)-3H-inden-1-one is sourced from PubChem (CID 2826073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).