(3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate

C17H17ClN4O4 — CID 22328484

IUPAC(3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate
SMILESCC(C)n1nnn(-c2ccc(C(=O)OC3=CC(=O)CCC3)c(Cl)c2)c1=O
InChIInChI=1S/C17H17ClN4O4/c1-10(2)21-17(25)22(20-19-21)11-6-7-14(15(18)8-11)16(24)26-13-5-3-4-12(23)9-13/h6-10H,3-5H2,1-2H3
InChIKeyNGMMPCRHFQIPLN-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.46
Rot. Bonds4

About (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate

(3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate (PubChem CID 22328484) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate
PubChem CID22328484
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name(3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate
SMILESCC(C)n1nnn(-c2ccc(C(=O)OC3=CC(=O)CCC3)c(Cl)c2)c1=O
InChIInChI=1S/C17H17ClN4O4/c1-10(2)21-17(25)22(20-19-21)11-6-7-14(15(18)8-11)16(24)26-13-5-3-4-12(23)9-13/h6-10H,3-5H2,1-2H3
InChIKeyNGMMPCRHFQIPLN-UHFFFAOYSA-N
XLogP2.46
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.46
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-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate?
The IUPAC name of (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate (CID 22328484) is (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate is CC(C)n1nnn(-c2ccc(C(=O)OC3=CC(=O)CCC3)c(Cl)c2)c1=O.
What is the InChIKey of (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate?
The InChIKey is NGMMPCRHFQIPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c1-10(2)21-17(25)22(20-19-21)11-6-7-14(15(18)8-11)16(24)26-13-5-3-4-12(23)9-13/h6-10H,3-5H2,1-2H3.
What are the key properties of (3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate?
(3-oxocyclohexen-1-yl) 2-chloro-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate has a molecular weight of 376.80 g/mol, XLogP of 2.46, 4 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-4-(5-oxo-4-propan-2-yltetrazol-1-yl)benzoate is sourced from PubChem (CID 22328484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).