2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide

C16H14ClN8O2+ — CID 59088781

IUPAC2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILESN#Cc1ccc(N)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C16H13ClN8O2/c17-12-2-3-13(24-9-21-22-23-24)11(5-12)8-20-16(26)6-14-10(7-18)1-4-15(19)25(14)27/h1-5,9,19,27H,6,8H2,(H,20,26)/p+1
InChIKeyBHFAWBRYBISYAT-UHFFFAOYSA-O
MW385.80 g/mol
LogP0.15
Rot. Bonds5

About 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide

2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (PubChem CID 59088781) has the molecular formula C16H14ClN8O2+ and a molecular weight of 385.80 g/mol. Its IUPAC name is 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
PubChem CID59088781
Molecular FormulaC16H14ClN8O2+
Molecular Weight385.80 g/mol
Exact Mass385.09
IUPAC Name2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILESN#Cc1ccc(N)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIInChI=1S/C16H13ClN8O2/c17-12-2-3-13(24-9-21-22-23-24)11(5-12)8-20-16(26)6-14-10(7-18)1-4-15(19)25(14)27/h1-5,9,19,27H,6,8H2,(H,20,26)/p+1
InChIKeyBHFAWBRYBISYAT-UHFFFAOYSA-O
XLogP0.15
TPSA146.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (CID 59088781) is 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is N#Cc1ccc(N)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1.
What is the InChIKey of 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
The InChIKey is BHFAWBRYBISYAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13ClN8O2/c17-12-2-3-13(24-9-21-22-23-24)11(5-12)8-20-16(26)6-14-10(7-18)1-4-15(19)25(14)27/h1-5,9,19,27H,6,8H2,(H,20,26)/p+1.
What are the key properties of 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?
2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 385.80 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-cyano-1-hydroxypyridin-1-ium-2-yl)-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 59088781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).