(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate

C20H16N4O4 — CID 9019943

IUPAC(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCCn1nnnc1COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H16N4O4/c1-2-10-24-16(21-22-23-24)11-28-20(27)15-9-5-8-14-17(15)19(26)13-7-4-3-6-12(13)18(14)25/h3-9H,2,10-11H2,1H3
InChIKeyJPOINFKGPCFPBQ-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.22
Rot. Bonds5

About (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate

(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate (PubChem CID 9019943) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate
PubChem CID9019943
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate
SMILESCCCn1nnnc1COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H16N4O4/c1-2-10-24-16(21-22-23-24)11-28-20(27)15-9-5-8-14-17(15)19(26)13-7-4-3-6-12(13)18(14)25/h3-9H,2,10-11H2,1H3
InChIKeyJPOINFKGPCFPBQ-UHFFFAOYSA-N
XLogP2.22
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(1-propyltetrazol-5-yl)methyl 2-(difluoromethoxy)benzoate
CID 55399271
(1-propyltetrazol-5-yl)methyl 2,3-dimethoxybenzoate
CID 9203407
butyl 9,10-dioxoanthracene-1-carboxylate
CID 18098381
(1-propyltetrazol-5-yl)methyl anthracene-9-carboxylate
CID 9231186
(1-propyltetrazol-5-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 8578938
(1-propyltetrazol-5-yl)methyl 5-fluoro-2-methylbenzoate
CID 55472995
(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145
(1-propyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 27027535
(1-propyltetrazol-5-yl)methyl 3-(dimethylamino)benzoate
CID 55397232
(1-propyltetrazol-5-yl)methyl 3-(methoxymethyl)benzoate
CID 55402390
(1-propyltetrazol-5-yl)methyl 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 27027534
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate (CID 9019943) is (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate is CCCn1nnnc1COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is JPOINFKGPCFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-2-10-24-16(21-22-23-24)11-28-20(27)15-9-5-8-14-17(15)19(26)13-7-4-3-6-12(13)18(14)25/h3-9H,2,10-11H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate?
(1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 9019943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).