ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C17H11NO6 — CID 12756415

IUPACethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO6/c1-2-24-17(21)12-8-7-11-13(14(12)18(22)23)16(20)10-6-4-3-5-9(10)15(11)19/h3-8H,2H2,1H3
InChIKeyYFFNXJUPKJZNHC-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.55
Rot. Bonds3

About ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 12756415) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID12756415
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Nameethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESCCOC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H11NO6/c1-2-24-17(21)12-8-7-11-13(14(12)18(22)23)16(20)10-6-4-3-5-9(10)15(11)19/h3-8H,2H2,1H3
InChIKeyYFFNXJUPKJZNHC-UHFFFAOYSA-N
XLogP2.55
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313361
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457

Frequently Asked Questions

What is the IUPAC name of ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 12756415) is ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is CCOC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is YFFNXJUPKJZNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c1-2-24-17(21)12-8-7-11-13(14(12)18(22)23)16(20)10-6-4-3-5-9(10)15(11)19/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 325.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 12756415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).