2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide

C13H13ClN6O2 — CID 46583611

IUPAC2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)Cn1nnn(-c2ccccc2Cl)c1=O
InChIInChI=1S/C13H13ClN6O2/c1-18(8-4-7-15)12(21)9-19-13(22)20(17-16-19)11-6-3-2-5-10(11)14/h2-3,5-6H,4,8-9H2,1H3
InChIKeyVXNDDMWRBMNTDP-UHFFFAOYSA-N
MW320.74 g/mol
LogP0.45
Rot. Bonds5

About 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide

2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 46583611) has the molecular formula C13H13ClN6O2 and a molecular weight of 320.74 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID46583611
Molecular FormulaC13H13ClN6O2
Molecular Weight320.74 g/mol
Exact Mass320.08
IUPAC Name2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)Cn1nnn(-c2ccccc2Cl)c1=O
InChIInChI=1S/C13H13ClN6O2/c1-18(8-4-7-15)12(21)9-19-13(22)20(17-16-19)11-6-3-2-5-10(11)14/h2-3,5-6H,4,8-9H2,1H3
InChIKeyVXNDDMWRBMNTDP-UHFFFAOYSA-N
XLogP0.45
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 39016445
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24578960
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 37238121
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 37238219
ethyl 5-amino-3-[[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]methyl]-4-cyanothiophene-2-carboxylate
CID 39016533
1-(2-chlorophenyl)-4-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]tetrazol-5-one
CID 24623009
1-(2-chlorophenyl)-4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]tetrazol-5-one
CID 41402611
2-[1-(2-chlorophenyl)ethyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60965369
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696457
1-(2-chlorophenyl)-4-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]tetrazol-5-one
CID 41402586
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-naphthalen-1-ylacetamide
CID 41402404
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-methylpropanamide
CID 86909810

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide (CID 46583611) is 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)Cn1nnn(-c2ccccc2Cl)c1=O.
What is the InChIKey of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is VXNDDMWRBMNTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O2/c1-18(8-4-7-15)12(21)9-19-13(22)20(17-16-19)11-6-3-2-5-10(11)14/h2-3,5-6H,4,8-9H2,1H3.
What are the key properties of 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide?
2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 320.74 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-5-oxotetrazol-1-yl]-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 46583611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).