(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide

C14H16N2O2 — CID 5293968

IUPAC(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)C(N)=O)N1
InChIInChI=1S/C14H16N2O2/c1-14(2)8-9-5-3-4-6-10(9)11(16-14)7-12(17)13(15)18/h3-7,16H,8H2,1-2H3,(H2,15,18)/b11-7-
InChIKeyRJDCTLKUGZVNAX-XFFZJAGNSA-N
MW244.29 g/mol
LogP1.01
Rot. Bonds2

About (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide

(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide (PubChem CID 5293968) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide.

Molecular Properties

Compound Name(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
PubChem CID5293968
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)C(N)=O)N1
InChIInChI=1S/C14H16N2O2/c1-14(2)8-9-5-3-4-6-10(9)11(16-14)7-12(17)13(15)18/h3-7,16H,8H2,1-2H3,(H2,15,18)/b11-7-
InChIKeyRJDCTLKUGZVNAX-XFFZJAGNSA-N
XLogP1.01
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?
The IUPAC name of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide (CID 5293968) is (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide.
What is the SMILES notation for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?
The canonical SMILES for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide is CC1(C)Cc2ccccc2/C(=C/C(=O)C(N)=O)N1.
What is the InChIKey of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?
The InChIKey is RJDCTLKUGZVNAX-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2)8-9-5-3-4-6-10(9)11(16-14)7-12(17)13(15)18/h3-7,16H,8H2,1-2H3,(H2,15,18)/b11-7-.
What are the key properties of (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide?
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide has a molecular weight of 244.29 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide is sourced from PubChem (CID 5293968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).