2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione

C19H12ClN3O4 — CID 9119589

IUPAC2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc2cc(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c(Cl)nc2c1
InChIInChI=1S/C19H12ClN3O4/c1-10-5-6-11-8-12(17(20)21-14(11)7-10)9-22-18(24)13-3-2-4-15(23(26)27)16(13)19(22)25/h2-8H,9H2,1H3
InChIKeyHXEDVXXPIMANJI-UHFFFAOYSA-N
MW381.78 g/mol
LogP3.90
Rot. Bonds3

About 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione

2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione (PubChem CID 9119589) has the molecular formula C19H12ClN3O4 and a molecular weight of 381.78 g/mol. Its IUPAC name is 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione
PubChem CID9119589
Molecular FormulaC19H12ClN3O4
Molecular Weight381.78 g/mol
Exact Mass381.05
IUPAC Name2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc2cc(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c(Cl)nc2c1
InChIInChI=1S/C19H12ClN3O4/c1-10-5-6-11-8-12(17(20)21-14(11)7-10)9-22-18(24)13-3-2-4-15(23(26)27)16(13)19(22)25/h2-8H,9H2,1H3
InChIKeyHXEDVXXPIMANJI-UHFFFAOYSA-N
XLogP3.90
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
CID 2460910
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
CID 178053147
4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
CID 30556121
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
CID 46511187
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
CID 60546608
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione
CID 3399123
1-[(2-chloro-7-methylquinolin-3-yl)methyl]pyridin-2-one
CID 90985840
2-[(2-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 126738131
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione (CID 9119589) is 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione is Cc1ccc2cc(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c(Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is HXEDVXXPIMANJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O4/c1-10-5-6-11-8-12(17(20)21-14(11)7-10)9-22-18(24)13-3-2-4-15(23(26)27)16(13)19(22)25/h2-8H,9H2,1H3.
What are the key properties of 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione?
2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 381.78 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 9119589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).