2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide

C19H19N3O3 — CID 2857524

IUPAC2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide
SMILESCC1(C)Cc2ccccc2C(=CC(=O)Nc2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C19H19N3O3/c1-19(2)12-13-7-3-4-8-14(13)16(21-19)11-18(23)20-15-9-5-6-10-17(15)22(24)25/h3-11,21H,12H2,1-2H3,(H,20,23)
InChIKeyBXBOPQJCCSDNAM-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.50
Rot. Bonds3

About 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide

2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide (PubChem CID 2857524) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide
PubChem CID2857524
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide
SMILESCC1(C)Cc2ccccc2C(=CC(=O)Nc2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C19H19N3O3/c1-19(2)12-13-7-3-4-8-14(13)16(21-19)11-18(23)20-15-9-5-6-10-17(15)22(24)25/h3-11,21H,12H2,1-2H3,(H,20,23)
InChIKeyBXBOPQJCCSDNAM-UHFFFAOYSA-N
XLogP3.50
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(4-chlorophenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide;hydrochloride
CID 18529790
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide
CID 69213399
(2E,4E)-N-(2-nitrophenyl)hexa-2,4-dienamide
CID 11436192
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 69213241
[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl] carbamimidothioate
CID 5345742
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxopropanamide
CID 136666593
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
CID 69209588
1-(2-nitrophenyl)-3-sulfonylurea
CID 87460922
1,1-dimethyl-3-(2-nitrophenyl)thiourea
CID 60641037

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide (CID 2857524) is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide is CC1(C)Cc2ccccc2C(=CC(=O)Nc2ccccc2[N+](=O)[O-])N1.
What is the InChIKey of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide?
The InChIKey is BXBOPQJCCSDNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-19(2)12-13-7-3-4-8-14(13)16(21-19)11-18(23)20-15-9-5-6-10-17(15)22(24)25/h3-11,21H,12H2,1-2H3,(H,20,23).
What are the key properties of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide?
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide has a molecular weight of 337.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2857524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).