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

C14H11N5O9S2 — CID 172773789

IUPAC4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-n1nnc(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)n1
InChIInChI=1S/C14H11N5O9S2/c1-28-12-6-8(19(20)21)2-5-11(12)18-16-14(15-17-18)10-4-3-9(29(22,23)24)7-13(10)30(25,26)27/h2-7H,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyNHTCPKFMMATOIR-UHFFFAOYSA-N
MW457.40 g/mol
LogP0.74
Rot. Bonds6

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

4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid (PubChem CID 172773789) has the molecular formula C14H11N5O9S2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid
PubChem CID172773789
Molecular FormulaC14H11N5O9S2
Molecular Weight457.40 g/mol
Exact Mass457.00
IUPAC Name4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-n1nnc(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)n1
InChIInChI=1S/C14H11N5O9S2/c1-28-12-6-8(19(20)21)2-5-11(12)18-16-14(15-17-18)10-4-3-9(29(22,23)24)7-13(10)30(25,26)27/h2-7H,1H3,(H,22,23,24)(H,25,26,27)
InChIKeyNHTCPKFMMATOIR-UHFFFAOYSA-N
XLogP0.74
TPSA204.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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Related Compounds

Sodium 4-(3-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2H-tetrazol-3-ium-5-yl)benzene-1,3-disulfonate
CID 9894947
2-(2-Methoxy-4-nitrophenyl)-3-(4-nitrophenyl)-5-(2,4-disulfophenyl)-2h-tetrazole
CID 11444824
CID 86222743
CID 86222743
CID 146673045
CID 146673045
4-Methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-phenyl-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonic acid
CID 356637
5-(2,4-disulfophenyl)-3-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2H-tetrazol-3-ium
CID 9894948
2H-Tetrazolium, 5-(2,4-disulfophenyl)-3-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-, inner salt, sodium salt (1:1)
CID 122198136
Sodium;hydride;2-[2-(2-methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]-5-sulfobenzenesulfonate
CID 168313516
2-[2-(2-Methoxy-4-nitrophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]-5-sulfobenzenesulfonate
CID 168313867
4-Methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
CID 3799592
Sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfonatophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate
CID 90661296
Sodium 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-2-ium-2-yl]-2-nitrobenzenesulfonate
CID 54604819

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid (CID 172773789) is 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid is COc1cc([N+](=O)[O-])ccc1-n1nnc(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)n1.
What is the InChIKey of 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid?
The InChIKey is NHTCPKFMMATOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O9S2/c1-28-12-6-8(19(20)21)2-5-11(12)18-16-14(15-17-18)10-4-3-9(29(22,23)24)7-13(10)30(25,26)27/h2-7H,1H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid?
4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid has a molecular weight of 457.40 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 172773789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).