2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid

C16H10N2O4S — CID 141310897

IUPAC2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid
SMILESO=S(=O)(O)c1c2ccc(-c3c(O)ccc4ccccc34)c1N=N2
InChIInChI=1S/C16H10N2O4S/c19-13-8-5-9-3-1-2-4-10(9)14(13)11-6-7-12-16(23(20,21)22)15(11)18-17-12/h1-8,19H,(H,20,21,22)
InChIKeyZHWVWRMBPVUKNB-UHFFFAOYSA-N
MW326.33 g/mol
LogP4.19
Rot. Bonds2

About 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid

2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid (PubChem CID 141310897) has the molecular formula C16H10N2O4S and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid
PubChem CID141310897
Molecular FormulaC16H10N2O4S
Molecular Weight326.33 g/mol
Exact Mass326.04
IUPAC Name2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid
SMILESO=S(=O)(O)c1c2ccc(-c3c(O)ccc4ccccc34)c1N=N2
InChIInChI=1S/C16H10N2O4S/c19-13-8-5-9-3-1-2-4-10(9)14(13)11-6-7-12-16(23(20,21)22)15(11)18-17-12/h1-8,19H,(H,20,21,22)
InChIKeyZHWVWRMBPVUKNB-UHFFFAOYSA-N
XLogP4.19
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraene-2-sulfonic acid
CID 141403492
1-sulfonaphthalene-2-sulfinate
CID 57156667
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);phosphorous acid
CID 173338729
naphtho[1,2-c]diazete
CID 54377699
4-(2-hydroxynaphthalen-1-yl)naphthalene-1-carbonitrile
CID 131985794
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;methoxymethane
CID 20848816
3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
CID 10343512
2-sulfanylnaphthalene-1-sulfonic acid
CID 23287460
1-hydroxyphenanthrene-3,4-dione
CID 14905308
2-ethenylnaphthalene-1-sulfonic acid
CID 22239218
1-(4-chloro-2-fluorophenyl)naphthalen-2-ol
CID 146212373
N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide
CID 1073704

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid?
The IUPAC name of 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid (CID 141310897) is 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid.
What is the SMILES notation for 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid?
The canonical SMILES for 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid is O=S(=O)(O)c1c2ccc(-c3c(O)ccc4ccccc34)c1N=N2.
What is the InChIKey of 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid?
The InChIKey is ZHWVWRMBPVUKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4S/c19-13-8-5-9-3-1-2-4-10(9)14(13)11-6-7-12-16(23(20,21)22)15(11)18-17-12/h1-8,19H,(H,20,21,22).
What are the key properties of 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid?
2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid has a molecular weight of 326.33 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxynaphthalen-1-yl)-6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraene-8-sulfonic acid is sourced from PubChem (CID 141310897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).