3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C32H19N5O11 — CID 91310071

IUPAC3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2cc(N)cc3cc(N)cc(c23)C1=O.O=C1OC(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc1c23
InChIInChI=1S/C20H15N3O4.C12H4N2O7/c1-9-2-3-10(20(26)27)6-16(9)23-18(24)14-7-12(21)4-11-5-13(22)8-15(17(11)14)19(23)25;15-11-8-3-6(13(17)18)1-5-2-7(14(19)20)4-9(10(5)8)12(16)21-11/h2-8H,21-22H2,1H3,(H,26,27);1-4H
InChIKeyAHEHSECHWLALKB-UHFFFAOYSA-N
MW649.53 g/mol
LogP4.78
Rot. Bonds4

About 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 91310071) has the molecular formula C32H19N5O11 and a molecular weight of 649.53 g/mol. Its IUPAC name is 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID91310071
Molecular FormulaC32H19N5O11
Molecular Weight649.53 g/mol
Exact Mass649.11
IUPAC Name3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2cc(N)cc3cc(N)cc(c23)C1=O.O=C1OC(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc1c23
InChIInChI=1S/C20H15N3O4.C12H4N2O7/c1-9-2-3-10(20(26)27)6-16(9)23-18(24)14-7-12(21)4-11-5-13(22)8-15(17(11)14)19(23)25;15-11-8-3-6(13(17)18)1-5-2-7(14(19)20)4-9(10(5)8)12(16)21-11/h2-8H,21-22H2,1H3,(H,26,27);1-4H
InChIKeyAHEHSECHWLALKB-UHFFFAOYSA-N
XLogP4.78
TPSA256.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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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Frequently Asked Questions

What is the IUPAC name of 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 91310071) is 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is Cc1ccc(C(=O)O)cc1N1C(=O)c2cc(N)cc3cc(N)cc(c23)C1=O.O=C1OC(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc1c23.
What is the InChIKey of 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is AHEHSECHWLALKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4.C12H4N2O7/c1-9-2-3-10(20(26)27)6-16(9)23-18(24)14-7-12(21)4-11-5-13(22)8-15(17(11)14)19(23)25;15-11-8-3-6(13(17)18)1-5-2-7(14(19)20)4-9(10(5)8)12(16)21-11/h2-8H,21-22H2,1H3,(H,26,27);1-4H.
What are the key properties of 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 649.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-diamino-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid;7,11-dinitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 91310071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).