5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole

C11H13ClN4O — CID 103084345

IUPAC5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole
SMILESCOCc1ccccc1-n1nnnc1C(C)Cl
InChIInChI=1S/C11H13ClN4O/c1-8(12)11-13-14-15-16(11)10-6-4-3-5-9(10)7-17-2/h3-6,8H,7H2,1-2H3
InChIKeyNXLRIRMPLVQBDW-UHFFFAOYSA-N
MW252.71 g/mol
LogP2.11
Rot. Bonds4

About 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole

5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole (PubChem CID 103084345) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole
PubChem CID103084345
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole
SMILESCOCc1ccccc1-n1nnnc1C(C)Cl
InChIInChI=1S/C11H13ClN4O/c1-8(12)11-13-14-15-16(11)10-6-4-3-5-9(10)7-17-2/h3-6,8H,7H2,1-2H3
InChIKeyNXLRIRMPLVQBDW-UHFFFAOYSA-N
XLogP2.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole?
The IUPAC name of 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole (CID 103084345) is 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole.
What is the SMILES notation for 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole?
The canonical SMILES for 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole is COCc1ccccc1-n1nnnc1C(C)Cl.
What is the InChIKey of 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole?
The InChIKey is NXLRIRMPLVQBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-8(12)11-13-14-15-16(11)10-6-4-3-5-9(10)7-17-2/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole?
5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole has a molecular weight of 252.71 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1-[2-(methoxymethyl)phenyl]tetrazole is sourced from PubChem (CID 103084345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).