1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole

C11H11ClN4O2 — CID 84587319

IUPAC1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole
SMILESCc1nnnn1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C11H11ClN4O2/c1-7-13-14-15-16(7)4-8-2-10(12)3-9-5-17-6-18-11(8)9/h2-3H,4-6H2,1H3
InChIKeyIEZJFOCRRIXYPD-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.55
Rot. Bonds2

About 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole

1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole (PubChem CID 84587319) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole
PubChem CID84587319
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole
SMILESCc1nnnn1Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C11H11ClN4O2/c1-7-13-14-15-16(7)4-8-2-10(12)3-9-5-17-6-18-11(8)9/h2-3H,4-6H2,1H3
InChIKeyIEZJFOCRRIXYPD-UHFFFAOYSA-N
XLogP1.55
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]ethanamine
CID 114419624
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylimidazole-4,5-dicarbonitrile
CID 91649914
N-[[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194273
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-(2-chlorophenyl)tetrazole
CID 7564478
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
CID 18528283
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]pyridin-1-ium
CID 2804478
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-ethylpiperidine
CID 47006660
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole?
The IUPAC name of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole (CID 84587319) is 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole.
What is the SMILES notation for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole?
The canonical SMILES for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole is Cc1nnnn1Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole?
The InChIKey is IEZJFOCRRIXYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-7-13-14-15-16(7)4-8-2-10(12)3-9-5-17-6-18-11(8)9/h2-3H,4-6H2,1H3.
What are the key properties of 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole?
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole has a molecular weight of 266.69 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-5-methyltetrazole is sourced from PubChem (CID 84587319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).