3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide

C18H19N3O2 — CID 4108389

IUPAC3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(=CC(=O)C(=O)NN)N1
InChIInChI=1S/C18H19N3O2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15(20-18)9-16(22)17(23)21-19/h3-9,20H,10,19H2,1-2H3,(H,21,23)
InChIKeyXSRBQUCCBHAQPW-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.66
Rot. Bonds2

About 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide

3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide (PubChem CID 4108389) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
PubChem CID4108389
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide
SMILESCC1(C)Cc2c(ccc3ccccc23)C(=CC(=O)C(=O)NN)N1
InChIInChI=1S/C18H19N3O2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15(20-18)9-16(22)17(23)21-19/h3-9,20H,10,19H2,1-2H3,(H,21,23)
InChIKeyXSRBQUCCBHAQPW-UHFFFAOYSA-N
XLogP1.66
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
The IUPAC name of 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide (CID 4108389) is 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide is CC1(C)Cc2c(ccc3ccccc23)C(=CC(=O)C(=O)NN)N1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
The InChIKey is XSRBQUCCBHAQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2)10-14-12-6-4-3-5-11(12)7-8-13(14)15(20-18)9-16(22)17(23)21-19/h3-9,20H,10,19H2,1-2H3,(H,21,23).
What are the key properties of 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide?
3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide has a molecular weight of 309.37 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dihydrobenzo[f]isoquinolin-4-ylidene)-2-oxopropanehydrazide is sourced from PubChem (CID 4108389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).