5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid

C24H13N3O8 — CID 23517659

IUPAC5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid
SMILESNc1c2c(=O)c3ccccc3c(=O)c2c(N)c2c(=O)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C24H13N3O8/c25-17-13-14(20(29)12-4-2-1-3-11(12)19(13)28)18(26)16-15(17)21(30)27(22(16)31)10-6-8(23(32)33)5-9(7-10)24(34)35/h1-7H,25-26H2,(H,32,33)(H,34,35)
InChIKeyYNOPIGJAHXXLBJ-UHFFFAOYSA-N
MW471.38 g/mol
LogP0.81
Rot. Bonds3

About 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid

5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid (PubChem CID 23517659) has the molecular formula C24H13N3O8 and a molecular weight of 471.38 g/mol. Its IUPAC name is 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid
PubChem CID23517659
Molecular FormulaC24H13N3O8
Molecular Weight471.38 g/mol
Exact Mass471.07
IUPAC Name5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid
SMILESNc1c2c(=O)c3ccccc3c(=O)c2c(N)c2c(=O)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c(=O)c12
InChIInChI=1S/C24H13N3O8/c25-17-13-14(20(29)12-4-2-1-3-11(12)19(13)28)18(26)16-15(17)21(30)27(22(16)31)10-6-8(23(32)33)5-9(7-10)24(34)35/h1-7H,25-26H2,(H,32,33)(H,34,35)
InChIKeyYNOPIGJAHXXLBJ-UHFFFAOYSA-N
XLogP0.81
TPSA199.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4,11-diamino-2-phenylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone;ethane;2-methylpropane
CID 158072742
8,14-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione;5-(13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)benzene-1,3-dicarboxylic acid
CID 157483526
5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
CID 163775550
4,11-diamino-2-tridecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 122535931
4,11-diamino-2-octadecylnaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 22008094
11-amino-2-[4-[butyl(decyl)amino]phenyl]-4-hydroxynaphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 20717360
8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493384
1-chloro-9-oxoxanthene-3-carboxylic acid
CID 141148517
3-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)propyl 2,2-dimethylbutanoate
CID 58556739
4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
CID 91528901
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
3-ethynyl-5-[6-(3-ethynylphenyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl]benzoic acid
CID 156684998

Frequently Asked Questions

What is the IUPAC name of 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid (CID 23517659) is 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid is Nc1c2c(=O)c3ccccc3c(=O)c2c(N)c2c(=O)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c(=O)c12.
What is the InChIKey of 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is YNOPIGJAHXXLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3O8/c25-17-13-14(20(29)12-4-2-1-3-11(12)19(13)28)18(26)16-15(17)21(30)27(22(16)31)10-6-8(23(32)33)5-9(7-10)24(34)35/h1-7H,25-26H2,(H,32,33)(H,34,35).
What are the key properties of 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid?
5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 471.38 g/mol, XLogP of 0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,11-diamino-1,3,5,10-tetraoxonaphtho[2,3-f]isoindol-2-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23517659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).