(3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate

C15H13ClN4O4 — CID 22328477

IUPAC(3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
SMILESCn1nnn(-c2cccc(C(=O)OC3=CC(=O)CCC3)c2Cl)c1=O
InChIInChI=1S/C15H13ClN4O4/c1-19-15(23)20(18-17-19)12-7-3-6-11(13(12)16)14(22)24-10-5-2-4-9(21)8-10/h3,6-8H,2,4-5H2,1H3
InChIKeyGYQITWDLSYSFTL-UHFFFAOYSA-N
MW348.75 g/mol
LogP1.41
Rot. Bonds3

About (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate

(3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate (PubChem CID 22328477) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
PubChem CID22328477
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Name(3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate
SMILESCn1nnn(-c2cccc(C(=O)OC3=CC(=O)CCC3)c2Cl)c1=O
InChIInChI=1S/C15H13ClN4O4/c1-19-15(23)20(18-17-19)12-7-3-6-11(13(12)16)14(22)24-10-5-2-4-9(21)8-10/h3,6-8H,2,4-5H2,1H3
InChIKeyGYQITWDLSYSFTL-UHFFFAOYSA-N
XLogP1.41
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate (CID 22328477) is (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate is Cn1nnn(-c2cccc(C(=O)OC3=CC(=O)CCC3)c2Cl)c1=O.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
The InChIKey is GYQITWDLSYSFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c1-19-15(23)20(18-17-19)12-7-3-6-11(13(12)16)14(22)24-10-5-2-4-9(21)8-10/h3,6-8H,2,4-5H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate?
(3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate has a molecular weight of 348.75 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 2-chloro-3-(4-methyl-5-oxotetrazol-1-yl)benzoate is sourced from PubChem (CID 22328477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).