cyanomethyl 4-(tetrazol-1-yl)benzoate

C10H7N5O2 — CID 2535714

IUPACcyanomethyl 4-(tetrazol-1-yl)benzoate
SMILESN#CCOC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C10H7N5O2/c11-5-6-17-10(16)8-1-3-9(4-2-8)15-7-12-13-14-15/h1-4,7H,6H2
InChIKeyDXYWHLPUIVXHNH-UHFFFAOYSA-N
MW229.20 g/mol
LogP0.34
Rot. Bonds3

About cyanomethyl 4-(tetrazol-1-yl)benzoate

cyanomethyl 4-(tetrazol-1-yl)benzoate (PubChem CID 2535714) has the molecular formula C10H7N5O2 and a molecular weight of 229.20 g/mol. Its IUPAC name is cyanomethyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Namecyanomethyl 4-(tetrazol-1-yl)benzoate
PubChem CID2535714
Molecular FormulaC10H7N5O2
Molecular Weight229.20 g/mol
Exact Mass229.06
IUPAC Namecyanomethyl 4-(tetrazol-1-yl)benzoate
SMILESN#CCOC(=O)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C10H7N5O2/c11-5-6-17-10(16)8-1-3-9(4-2-8)15-7-12-13-14-15/h1-4,7H,6H2
InChIKeyDXYWHLPUIVXHNH-UHFFFAOYSA-N
XLogP0.34
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of cyanomethyl 4-(tetrazol-1-yl)benzoate (CID 2535714) is cyanomethyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for cyanomethyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for cyanomethyl 4-(tetrazol-1-yl)benzoate is N#CCOC(=O)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of cyanomethyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is DXYWHLPUIVXHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2/c11-5-6-17-10(16)8-1-3-9(4-2-8)15-7-12-13-14-15/h1-4,7H,6H2.
What are the key properties of cyanomethyl 4-(tetrazol-1-yl)benzoate?
cyanomethyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 229.20 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).