(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone

C12H13NO — CID 176535141

IUPAC(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone
SMILESCCC1NC(=C=O)Cc2ccccc21
InChIInChI=1S/C12H13NO/c1-2-12-11-6-4-3-5-9(11)7-10(8-14)13-12/h3-6,12-13H,2,7H2,1H3
InChIKeySFBWNRLOUZODLO-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.00
Rot. Bonds1

About (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone

(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone (PubChem CID 176535141) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone.

Molecular Properties

Compound Name(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone
PubChem CID176535141
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone
SMILESCCC1NC(=C=O)Cc2ccccc21
InChIInChI=1S/C12H13NO/c1-2-12-11-6-4-3-5-9(11)7-10(8-14)13-12/h3-6,12-13H,2,7H2,1H3
InChIKeySFBWNRLOUZODLO-UHFFFAOYSA-N
XLogP2.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone?
The IUPAC name of (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone (CID 176535141) is (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone.
What is the SMILES notation for (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone?
The canonical SMILES for (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone is CCC1NC(=C=O)Cc2ccccc21.
What is the InChIKey of (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone?
The InChIKey is SFBWNRLOUZODLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-12-11-6-4-3-5-9(11)7-10(8-14)13-12/h3-6,12-13H,2,7H2,1H3.
What are the key properties of (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone?
(1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone has a molecular weight of 187.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2,4-dihydro-1H-isoquinolin-3-ylidene)methanone is sourced from PubChem (CID 176535141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).