4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

C19H10N2O7 — CID 71234740

IUPAC4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(O)cc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H10N2O7/c22-11-4-5-12(19(25)26)15(8-11)20-17(23)13-3-1-2-9-6-10(21(27)28)7-14(16(9)13)18(20)24/h1-8,22H,(H,25,26)
InChIKeyCVWBRXJASAIRKN-UHFFFAOYSA-N
MW378.30 g/mol
LogP2.95
Rot. Bonds3

About 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (PubChem CID 71234740) has the molecular formula C19H10N2O7 and a molecular weight of 378.30 g/mol. Its IUPAC name is 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
PubChem CID71234740
Molecular FormulaC19H10N2O7
Molecular Weight378.30 g/mol
Exact Mass378.05
IUPAC Name4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(O)cc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C19H10N2O7/c22-11-4-5-12(19(25)26)15(8-11)20-17(23)13-3-1-2-9-6-10(21(27)28)7-14(16(9)13)18(20)24/h1-8,22H,(H,25,26)
InChIKeyCVWBRXJASAIRKN-UHFFFAOYSA-N
XLogP2.95
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
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

5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)terephthalic acid
CID 101498654
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
(2S)-3,3-dimethyl-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 139247299
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
CID 54678235
2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 12680935
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
2-[13-(2-carboxy-4-hydroxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-hydroxybenzoic acid
CID 102524592
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 58979922

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The IUPAC name of 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid (CID 71234740) is 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is O=C(O)c1ccc(O)cc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
The InChIKey is CVWBRXJASAIRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O7/c22-11-4-5-12(19(25)26)15(8-11)20-17(23)13-3-1-2-9-6-10(21(27)28)7-14(16(9)13)18(20)24/h1-8,22H,(H,25,26).
What are the key properties of 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid?
4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid has a molecular weight of 378.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 71234740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).