2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C19H15N3O5 — CID 2889349

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H15N3O5/c23-16(20-9-8-12-4-1-2-5-13(12)10-20)11-21-18(24)14-6-3-7-15(22(26)27)17(14)19(21)25/h1-7H,8-11H2
InChIKeyQOMJNWILGQQFNM-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.78
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 2889349) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID2889349
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H15N3O5/c23-16(20-9-8-12-4-1-2-5-13(12)10-20)11-21-18(24)14-6-3-7-15(22(26)27)17(14)19(21)25/h1-7H,8-11H2
InChIKeyQOMJNWILGQQFNM-UHFFFAOYSA-N
XLogP1.78
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 2889349) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is QOMJNWILGQQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c23-16(20-9-8-12-4-1-2-5-13(12)10-20)11-21-18(24)14-6-3-7-15(22(26)27)17(14)19(21)25/h1-7H,8-11H2.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 365.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 2889349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).