ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate

C18H13NO6 — CID 132514498

IUPACethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H13NO6/c1-2-24-18(21)15-16(20)13-10-12(19(22)23)8-9-14(13)25-17(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyRXBGWNFOEIVVHT-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.54
Rot. Bonds4

About ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate

ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate (PubChem CID 132514498) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
PubChem CID132514498
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Nameethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)oc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C18H13NO6/c1-2-24-18(21)15-16(20)13-10-12(19(22)23)8-9-14(13)25-17(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyRXBGWNFOEIVVHT-UHFFFAOYSA-N
XLogP3.54
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.54
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'}

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Related Compounds

ethyl 2-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867655
ethyl 2-ethyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134868020
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 3-hydroxy-4-oxo-2-phenylchromene-6-carboxylate
CID 23286075
ethyl 2-methyl-8-nitro-10-oxochromeno[3,2-b]pyridine-3-carboxylate
CID 20563043
ethyl 5-[(4-ethoxyphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 23833363
ethyl 5-[(4-tert-butylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-phenyl-1-benzofuran-3-carboxylate
CID 4257944
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 6-chloro-2-methyl-4-oxo-7-phenylchromene-3-carboxylate
CID 134867911
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
ethyl 2-ethyl-7-methyl-4-oxo-6-phenylchromene-3-carboxylate
CID 134867711
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589

Frequently Asked Questions

What is the IUPAC name of ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate?
The IUPAC name of ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate (CID 132514498) is ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate.
What is the SMILES notation for ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate?
The canonical SMILES for ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)oc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate?
The InChIKey is RXBGWNFOEIVVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-2-24-18(21)15-16(20)13-10-12(19(22)23)8-9-14(13)25-17(15)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate?
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate has a molecular weight of 339.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate is sourced from PubChem (CID 132514498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).