2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione

C20H14N2O6 — CID 3399123

IUPAC2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc2c(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc(=O)oc2c1C
InChIInChI=1S/C20H14N2O6/c1-10-6-7-13-12(8-16(23)28-18(13)11(10)2)9-21-19(24)14-4-3-5-15(22(26)27)17(14)20(21)25/h3-8H,9H2,1-2H3
InChIKeyDVHYFGCOZWVKCG-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.11
Rot. Bonds3

About 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione

2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione (PubChem CID 3399123) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione
PubChem CID3399123
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione
SMILESCc1ccc2c(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc(=O)oc2c1C
InChIInChI=1S/C20H14N2O6/c1-10-6-7-13-12(8-16(23)28-18(13)11(10)2)9-21-19(24)14-4-3-5-15(22(26)27)17(14)20(21)25/h3-8H,9H2,1-2H3
InChIKeyDVHYFGCOZWVKCG-UHFFFAOYSA-N
XLogP3.11
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
CID 2460910
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitroisoindole-1,3-dione
CID 46511187
2-[(2-chloro-7-methylquinolin-3-yl)methyl]-4-nitroisoindole-1,3-dione
CID 9119589
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
CID 178053147
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione
CID 747319
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
4-[(4-benzhydrylpiperazin-1-yl)methyl]-7,8-dimethylchromen-2-one
CID 2450878

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione (CID 3399123) is 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione is Cc1ccc2c(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc(=O)oc2c1C.
What is the InChIKey of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione?
The InChIKey is DVHYFGCOZWVKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6/c1-10-6-7-13-12(8-16(23)28-18(13)11(10)2)9-21-19(24)14-4-3-5-15(22(26)27)17(14)20(21)25/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione?
2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione has a molecular weight of 378.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 3399123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).