2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile

C11H10ClN7O2 — CID 51682446

IUPAC2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=N/n2nnnc2N)cc(Cl)c1OCC#N
InChIInChI=1S/C11H10ClN7O2/c1-20-9-5-7(4-8(12)10(9)21-3-2-13)6-15-19-11(14)16-17-18-19/h4-6H,3H2,1H3,(H2,14,16,18)/b15-6+
InChIKeyPYAKFXADTOMILP-GIDUJCDVSA-N
MW307.70 g/mol
LogP0.70
Rot. Bonds5

About 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile

2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile (PubChem CID 51682446) has the molecular formula C11H10ClN7O2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile
PubChem CID51682446
Molecular FormulaC11H10ClN7O2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=N/n2nnnc2N)cc(Cl)c1OCC#N
InChIInChI=1S/C11H10ClN7O2/c1-20-9-5-7(4-8(12)10(9)21-3-2-13)6-15-19-11(14)16-17-18-19/h4-6H,3H2,1H3,(H2,14,16,18)/b15-6+
InChIKeyPYAKFXADTOMILP-GIDUJCDVSA-N
XLogP0.70
TPSA124.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile (CID 51682446) is 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile is COc1cc(/C=N/n2nnnc2N)cc(Cl)c1OCC#N.
What is the InChIKey of 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
The InChIKey is PYAKFXADTOMILP-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H10ClN7O2/c1-20-9-5-7(4-8(12)10(9)21-3-2-13)6-15-19-11(14)16-17-18-19/h4-6H,3H2,1H3,(H2,14,16,18)/b15-6+.
What are the key properties of 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile?
2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile has a molecular weight of 307.70 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 51682446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).