4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid

C20H16N6O11S2 — CID 11444824

IUPAC4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1N1NC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N6O11S2/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36/h2-11H,1H3,(H,21,22)(H,31,32,33)(H,34,35,36)
InChIKeyDVYSLVUKWUHBQL-UHFFFAOYSA-N
MW580.51 g/mol
LogP2.11
Rot. Bonds8

About 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid

4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid (PubChem CID 11444824) has the molecular formula C20H16N6O11S2 and a molecular weight of 580.51 g/mol. Its IUPAC name is 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid
PubChem CID11444824
Molecular FormulaC20H16N6O11S2
Molecular Weight580.51 g/mol
Exact Mass580.03
IUPAC Name4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1N1NC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N6O11S2/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36/h2-11H,1H3,(H,21,22)(H,31,32,33)(H,34,35,36)
InChIKeyDVYSLVUKWUHBQL-UHFFFAOYSA-N
XLogP2.11
TPSA235.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid (CID 11444824) is 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid is COc1cc([N+](=O)[O-])ccc1N1NC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
The InChIKey is DVYSLVUKWUHBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O11S2/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36/h2-11H,1H3,(H,21,22)(H,31,32,33)(H,34,35,36).
What are the key properties of 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid?
4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid has a molecular weight of 580.51 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-1H-tetrazol-5-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 11444824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).