6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

C18H14N4O4 — CID 1142443

IUPAC6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C18H14N4O4/c1-9-16(10(2)20(3)19-9)21-17(23)12-6-4-5-11-14(22(25)26)8-7-13(15(11)12)18(21)24/h4-8H,1-3H3
InChIKeyWSRPFSNFNBLSSY-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.90
Rot. Bonds2

About 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione

6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 1142443) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID1142443
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1nn(C)c(C)c1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C18H14N4O4/c1-9-16(10(2)20(3)19-9)21-17(23)12-6-4-5-11-14(22(25)26)8-7-13(15(11)12)18(21)24/h4-8H,1-3H3
InChIKeyWSRPFSNFNBLSSY-UHFFFAOYSA-N
XLogP2.90
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 548037
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
6-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 1108213
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 3944051
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
2-[3-(3,4-dimethylphenoxy)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17297086
6-nitro-1-phenylbenzo[cd]indol-2-one
CID 2841208

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione (CID 1142443) is 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is Cc1nn(C)c(C)c1N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is WSRPFSNFNBLSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-9-16(10(2)20(3)19-9)21-17(23)12-6-4-5-11-14(22(25)26)8-7-13(15(11)12)18(21)24/h4-8H,1-3H3.
What are the key properties of 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione?
6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 350.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1142443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).