(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one

C22H18N2O3 — CID 95363827

IUPAC(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
SMILESCc1ccc(N2C(=O)Cc3ccccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N2O3/c1-15-9-11-18(12-10-15)23-21(25)14-16-5-2-3-8-20(16)22(23)17-6-4-7-19(13-17)24(26)27/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyQTWODZHSKJWAGO-QFIPXVFZSA-N
MW358.40 g/mol
LogP4.58
Rot. Bonds3

About (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one

(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 95363827) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID95363827
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one
SMILESCc1ccc(N2C(=O)Cc3ccccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18N2O3/c1-15-9-11-18(12-10-15)23-21(25)14-16-5-2-3-8-20(16)22(23)17-6-4-7-19(13-17)24(26)27/h2-13,22H,14H2,1H3/t22-/m0/s1
InChIKeyQTWODZHSKJWAGO-QFIPXVFZSA-N
XLogP4.58
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 6961548
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41004253
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1121126
(1S)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701840
(1R)-1-(3-chlorophenyl)-6,7-diethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 92701841
1-[4-(3-nitrophenyl)-1,4-dihydronaphthalen-2-yl]pyrrole
CID 57073037
3-(3-methylphenyl)-2-(3-nitrophenyl)-1,3-thiazolidin-4-one
CID 3422181
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
CID 57407498
(4R)-7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1267005
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992
7,7-dimethyl-1-(4-methylphenyl)-4-(3-nitrophenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 4540355

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one (CID 95363827) is (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one is Cc1ccc(N2C(=O)Cc3ccccc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is QTWODZHSKJWAGO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-15-9-11-18(12-10-15)23-21(25)14-16-5-2-3-8-20(16)22(23)17-6-4-7-19(13-17)24(26)27/h2-13,22H,14H2,1H3/t22-/m0/s1.
What are the key properties of (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one?
(1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 358.40 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-methylphenyl)-1-(3-nitrophenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 95363827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).