1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C20H13N3O7 — CID 55568256

IUPAC1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1noc(C(C)OC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C20H13N3O7/c1-9(19-21-10(2)22-30-19)29-20(26)14-8-7-13-15(16(14)23(27)28)18(25)12-6-4-3-5-11(12)17(13)24/h3-9H,1-2H3
InChIKeyKPJXSEPNBBOLKD-UHFFFAOYSA-N
MW407.34 g/mol
LogP2.98
Rot. Bonds4

About 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55568256) has the molecular formula C20H13N3O7 and a molecular weight of 407.34 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55568256
Molecular FormulaC20H13N3O7
Molecular Weight407.34 g/mol
Exact Mass407.08
IUPAC Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCc1noc(C(C)OC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C20H13N3O7/c1-9(19-21-10(2)22-30-19)29-20(26)14-8-7-13-15(16(14)23(27)28)18(25)12-6-4-3-5-11(12)17(13)24/h3-9H,1-2H3
InChIKeyKPJXSEPNBBOLKD-UHFFFAOYSA-N
XLogP2.98
TPSA142.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55567783
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 31810495
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 43056303
N-(4-methoxyphenyl)-1-nitro-9,10-dioxoanthracene-2-carboxamide
CID 4917485

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 55568256) is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is Cc1noc(C(C)OC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is KPJXSEPNBBOLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O7/c1-9(19-21-10(2)22-30-19)29-20(26)14-8-7-13-15(16(14)23(27)28)18(25)12-6-4-3-5-11(12)17(13)24/h3-9H,1-2H3.
What are the key properties of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 407.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55568256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).