3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate

C10H11NO2 — CID 176520579

IUPAC3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate
SMILESO.O=C=C1NCCc2ccccc21
InChIInChI=1S/C10H9NO.H2O/c12-7-10-9-4-2-1-3-8(9)5-6-11-10;/h1-4,11H,5-6H2;1H2
InChIKeyWABCOTYDNFIRKG-UHFFFAOYSA-N
MW177.20 g/mol
LogP0.18
Rot. Bonds

About 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate

3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate (PubChem CID 176520579) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate.

Molecular Properties

Compound Name3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate
PubChem CID176520579
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate
SMILESO.O=C=C1NCCc2ccccc21
InChIInChI=1S/C10H9NO.H2O/c12-7-10-9-4-2-1-3-8(9)5-6-11-10;/h1-4,11H,5-6H2;1H2
InChIKeyWABCOTYDNFIRKG-UHFFFAOYSA-N
XLogP0.18
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-isoquinolin-1-ylidenemethanone
CID 176518994
1-(oxomethylidene)-3,4-dihydro-2H-isoquinoline-6-carboxylic acid
CID 176533475
1,2-dihydroindazol-3-ylidenemethanone
CID 87550381
4,5-dimethyl-2,3-dihydro-1H-3-benzazepine
CID 118587446
1,2,3,5,6,7-hexahydro-3,5-benzodiazonin-4-one
CID 22722283
2,3-dihydro-1H-indole;hydrobromide
CID 18680303
2,10-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,13,15-hexaen-9-one
CID 11118116
dichloromethane;3,4-dihydro-2H-isoquinolin-1-one;ethane
CID 91339125
2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 11240655
2,3-dihydro-1H-benzimidazole;2,3-dihydro-1H-indole
CID 142166123
tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,16,18-nonaene
CID 12568460
9,10-dihydrophenanthrene;methane
CID 174728506

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate?
The IUPAC name of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate (CID 176520579) is 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate.
What is the SMILES notation for 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate?
The canonical SMILES for 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate is O.O=C=C1NCCc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate?
The InChIKey is WABCOTYDNFIRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.H2O/c12-7-10-9-4-2-1-3-8(9)5-6-11-10;/h1-4,11H,5-6H2;1H2.
What are the key properties of 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate?
3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate has a molecular weight of 177.20 g/mol, XLogP of 0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-isoquinolin-1-ylidenemethanone;hydrate is sourced from PubChem (CID 176520579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).