5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione

C15H10N2O4 — CID 122483605

IUPAC5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2c(cccc2-c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C15H10N2O4/c18-14-8-13-11(5-2-6-12(13)15(19)16-14)9-3-1-4-10(7-9)17(20)21/h1-7H,8H2,(H,16,18,19)
InChIKeyWNVBMUQPPIAKBJ-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.07
Rot. Bonds2

About 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione

5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione (PubChem CID 122483605) has the molecular formula C15H10N2O4 and a molecular weight of 282.25 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione
PubChem CID122483605
Molecular FormulaC15H10N2O4
Molecular Weight282.25 g/mol
Exact Mass282.06
IUPAC Name5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2c(cccc2-c2cccc([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C15H10N2O4/c18-14-8-13-11(5-2-6-12(13)15(19)16-14)9-3-1-4-10(7-9)17(20)21/h1-7H,8H2,(H,16,18,19)
InChIKeyWNVBMUQPPIAKBJ-UHFFFAOYSA-N
XLogP2.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-nitrophenyl)-9H-fluorene
CID 150413743
2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
CID 22172974
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
2-(3-nitrophenyl)naphthalene-1,4-dione
CID 125480138
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
2-fluoro-3-(3-nitrophenyl)pyridine
CID 125425503
4-[(3-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 91942073
5,13-bis(3-nitrophenyl)tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione
CID 102373556
3-chloro-4-(3-nitrophenyl)pyridazine
CID 174434324
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
CID 135218133

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione (CID 122483605) is 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione is O=C1Cc2c(cccc2-c2cccc([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is WNVBMUQPPIAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c18-14-8-13-11(5-2-6-12(13)15(19)16-14)9-3-1-4-10(7-9)17(20)21/h1-7H,8H2,(H,16,18,19).
What are the key properties of 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione?
5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 282.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 122483605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).