ethyl 7-nitro-2-oxochromene-3-carboxylate

C12H9NO6 — CID 3027556

IUPACethyl 7-nitro-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc([N+](=O)[O-])cc2oc1=O
InChIInChI=1S/C12H9NO6/c1-2-18-11(14)9-5-7-3-4-8(13(16)17)6-10(7)19-12(9)15/h3-6H,2H2,1H3
InChIKeyNFULPBQNQUBWKD-UHFFFAOYSA-N
MW263.20 g/mol
LogP1.88
Rot. Bonds3

About ethyl 7-nitro-2-oxochromene-3-carboxylate

ethyl 7-nitro-2-oxochromene-3-carboxylate (PubChem CID 3027556) has the molecular formula C12H9NO6 and a molecular weight of 263.20 g/mol. Its IUPAC name is ethyl 7-nitro-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-2-oxochromene-3-carboxylate
PubChem CID3027556
Molecular FormulaC12H9NO6
Molecular Weight263.20 g/mol
Exact Mass263.04
IUPAC Nameethyl 7-nitro-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc([N+](=O)[O-])cc2oc1=O
InChIInChI=1S/C12H9NO6/c1-2-18-11(14)9-5-7-3-4-8(13(16)17)6-10(7)19-12(9)15/h3-6H,2H2,1H3
InChIKeyNFULPBQNQUBWKD-UHFFFAOYSA-N
XLogP1.88
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-nitro-2-oxochromene-3-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

ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
(4,5-dimethyl-1,3-thiazol-2-yl)methyl 6-nitro-2-oxochromene-3-carboxylate
CID 174985486
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
CID 100934969
ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate
CID 20563043
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
CID 2221394

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-nitro-2-oxochromene-3-carboxylate (CID 3027556) is ethyl 7-nitro-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-nitro-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-nitro-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc([N+](=O)[O-])cc2oc1=O.
What is the InChIKey of ethyl 7-nitro-2-oxochromene-3-carboxylate?
The InChIKey is NFULPBQNQUBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c1-2-18-11(14)9-5-7-3-4-8(13(16)17)6-10(7)19-12(9)15/h3-6H,2H2,1H3.
What are the key properties of ethyl 7-nitro-2-oxochromene-3-carboxylate?
ethyl 7-nitro-2-oxochromene-3-carboxylate has a molecular weight of 263.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-2-oxochromene-3-carboxylate is sourced from PubChem (CID 3027556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).