naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate

C21H14N6O2 — CID 169343846

IUPACnaphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
SMILESN#CC(=CNc1ccccc1C(=O)Oc1ccc2ccccc2c1)c1nn[nH]n1
InChIInChI=1S/C21H14N6O2/c22-12-16(20-24-26-27-25-20)13-23-19-8-4-3-7-18(19)21(28)29-17-10-9-14-5-1-2-6-15(14)11-17/h1-11,13,23H,(H,24,25,26,27)
InChIKeyFEIOIWGYERQZLK-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.55
Rot. Bonds5

About naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate

naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate (PubChem CID 169343846) has the molecular formula C21H14N6O2 and a molecular weight of 382.38 g/mol. Its IUPAC name is naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
PubChem CID169343846
Molecular FormulaC21H14N6O2
Molecular Weight382.38 g/mol
Exact Mass382.12
IUPAC Namenaphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
SMILESN#CC(=CNc1ccccc1C(=O)Oc1ccc2ccccc2c1)c1nn[nH]n1
InChIInChI=1S/C21H14N6O2/c22-12-16(20-24-26-27-25-20)13-23-19-8-4-3-7-18(19)21(28)29-17-10-9-14-5-1-2-6-15(14)11-17/h1-11,13,23H,(H,24,25,26,27)
InChIKeyFEIOIWGYERQZLK-UHFFFAOYSA-N
XLogP3.55
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The IUPAC name of naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate (CID 169343846) is naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate.
What is the SMILES notation for naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The canonical SMILES for naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate is N#CC(=CNc1ccccc1C(=O)Oc1ccc2ccccc2c1)c1nn[nH]n1.
What is the InChIKey of naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
The InChIKey is FEIOIWGYERQZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O2/c22-12-16(20-24-26-27-25-20)13-23-19-8-4-3-7-18(19)21(28)29-17-10-9-14-5-1-2-6-15(14)11-17/h1-11,13,23H,(H,24,25,26,27).
What are the key properties of naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate?
naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate has a molecular weight of 382.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate is sourced from PubChem (CID 169343846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).