6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate

C14H8N6O6S2-2 — CID 169343692

IUPAC6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
SMILESN#CC(=CNc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1)c1nn[nH]n1
InChIInChI=1S/C14H10N6O6S2/c15-6-9(14-17-19-20-18-14)7-16-10-1-2-12-8(3-10)4-11(27(21,22)23)5-13(12)28(24,25)26/h1-5,7,16H,(H,21,22,23)(H,24,25,26)(H,17,18,19,20)/p-2
InChIKeyADHYJZNNASYQFH-UHFFFAOYSA-L
MW420.39 g/mol
LogP0.14
Rot. Bonds5

About 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate

6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate (PubChem CID 169343692) has the molecular formula C14H8N6O6S2-2 and a molecular weight of 420.39 g/mol. Its IUPAC name is 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

Compound Name6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
PubChem CID169343692
Molecular FormulaC14H8N6O6S2-2
Molecular Weight420.39 g/mol
Exact Mass420.00
IUPAC Name6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
SMILESN#CC(=CNc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1)c1nn[nH]n1
InChIInChI=1S/C14H10N6O6S2/c15-6-9(14-17-19-20-18-14)7-16-10-1-2-12-8(3-10)4-11(27(21,22)23)5-13(12)28(24,25)26/h1-5,7,16H,(H,21,22,23)(H,24,25,26)(H,17,18,19,20)/p-2
InChIKeyADHYJZNNASYQFH-UHFFFAOYSA-L
XLogP0.14
TPSA204.68 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403
3-[[1-(4-methylphenyl)sulfonylindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343579
3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342804
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2-phenylethyl)benzenesulfonamide
CID 169344558
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-[(dimethylamino)methyl]benzenesulfonic acid
CID 169345602
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
7-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N,N-bis(2-hydroxyethyl)dibenzofuran-2-sulfonamide
CID 169345635
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]propanoic acid
CID 169345615
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 169346984
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-hydroxybenzenesulfonic acid
CID 169346867
N-benzyl-4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-methylbenzenesulfonamide
CID 169345296

Frequently Asked Questions

What is the IUPAC name of 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate?
The IUPAC name of 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate (CID 169343692) is 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate.
What is the SMILES notation for 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate?
The canonical SMILES for 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate is N#CC(=CNc1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1)c1nn[nH]n1.
What is the InChIKey of 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate?
The InChIKey is ADHYJZNNASYQFH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10N6O6S2/c15-6-9(14-17-19-20-18-14)7-16-10-1-2-12-8(3-10)4-11(27(21,22)23)5-13(12)28(24,25)26/h1-5,7,16H,(H,21,22,23)(H,24,25,26)(H,17,18,19,20)/p-2.
What are the key properties of 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate?
6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate has a molecular weight of 420.39 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 169343692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).