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

C11H11N7O2 — CID 6873681

IUPAC2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cccc(/C=N/n2nnnc2N)c1OCC#N
InChIInChI=1S/C11H11N7O2/c1-19-9-4-2-3-8(10(9)20-6-5-12)7-14-18-11(13)15-16-17-18/h2-4,7H,6H2,1H3,(H2,13,15,17)/b14-7+
InChIKeyOIXCUDIDNCYYAM-VGOFMYFVSA-N
MW273.26 g/mol
LogP0.05
Rot. Bonds5

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

2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 6873681) has the molecular formula C11H11N7O2 and a molecular weight of 273.26 g/mol. Its IUPAC name is 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
PubChem CID6873681
Molecular FormulaC11H11N7O2
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cccc(/C=N/n2nnnc2N)c1OCC#N
InChIInChI=1S/C11H11N7O2/c1-19-9-4-2-3-8(10(9)20-6-5-12)7-14-18-11(13)15-16-17-18/h2-4,7H,6H2,1H3,(H2,13,15,17)/b14-7+
InChIKeyOIXCUDIDNCYYAM-VGOFMYFVSA-N
XLogP0.05
TPSA124.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]tetrazol-5-amine
CID 6859182
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6858630
1-[(E)-(2-ethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6858679
5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxyphenol
CID 6859201
1-[(E)-(3-methoxyphenyl)methylideneamino]tetrazol-5-amine
CID 6859215
2-(4-{[(5-amino-1H-tetraazol-1-yl)imino]methyl}-2-methoxyphenoxy)acetamide
CID 6858847
2-{(E)-[(5-amino-1H-tetrazol-1-yl)imino]methyl}-6-methoxyphenol
CID 135589670
N~1~-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzylidene}-1H-tetrazole-1,5-diamine
CID 5343953
1-[(E)-(2-phenylmethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 5350505
N-(5-amino-1H-tetraazol-1-yl)-N-{2-[(2-chlorobenzyl)oxy]-3-methoxybenzylidene}amine
CID 6859788
[(Z)-(3-methoxy-2-prop-2-enoxyphenyl)methylideneamino]urea
CID 6053247
1-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]tetrazol-5-amine
CID 5340791

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile (CID 6873681) is 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile is COc1cccc(/C=N/n2nnnc2N)c1OCC#N.
What is the InChIKey of 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is OIXCUDIDNCYYAM-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H11N7O2/c1-19-9-4-2-3-8(10(9)20-6-5-12)7-14-18-11(13)15-16-17-18/h2-4,7H,6H2,1H3,(H2,13,15,17)/b14-7+.
What are the key properties of 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile?
2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 273.26 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 6873681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).