ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate

C13H11NO6 — CID 20798386

IUPACethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
SMILESCCOC(=O)Cc1cc(=O)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H11NO6/c1-2-19-13(16)7-9-6-11(15)10-5-8(14(17)18)3-4-12(10)20-9/h3-6H,2,7H2,1H3
InChIKeyYAGHEOJPGBEVSN-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.81
Rot. Bonds4

About ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate

ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate (PubChem CID 20798386) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
PubChem CID20798386
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Nameethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
SMILESCCOC(=O)Cc1cc(=O)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C13H11NO6/c1-2-19-13(16)7-9-6-11(15)10-5-8(14(17)18)3-4-12(10)20-9/h3-6H,2,7H2,1H3
InChIKeyYAGHEOJPGBEVSN-UHFFFAOYSA-N
XLogP1.81
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate 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

ethyl 2-[5-(nitromethyl)furan-2-yl]acetate
CID 101021120
2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one
CID 82046626
ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
CID 18314495
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate
CID 20563043
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
CID 71673838
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate?
The IUPAC name of ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate (CID 20798386) is ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate.
What is the SMILES notation for ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate?
The canonical SMILES for ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate is CCOC(=O)Cc1cc(=O)c2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate?
The InChIKey is YAGHEOJPGBEVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-2-19-13(16)7-9-6-11(15)10-5-8(14(17)18)3-4-12(10)20-9/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate?
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate has a molecular weight of 277.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate is sourced from PubChem (CID 20798386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).