ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate

C16H12ClNO5 — CID 21389231

IUPACethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(=O)c3cc(Cl)ccc3oc2c1=O
InChIInChI=1S/C16H12ClNO5/c1-3-22-16(21)10-7-18(2)12-13(19)9-6-8(17)4-5-11(9)23-15(12)14(10)20/h4-7H,3H2,1-2H3
InChIKeyHSGOJWKOHYYEBA-UHFFFAOYSA-N
MW333.73 g/mol
LogP2.47
Rot. Bonds2

About ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate

ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate (PubChem CID 21389231) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate
PubChem CID21389231
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Nameethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C)c2c(=O)c3cc(Cl)ccc3oc2c1=O
InChIInChI=1S/C16H12ClNO5/c1-3-22-16(21)10-7-18(2)12-13(19)9-6-8(17)4-5-11(9)23-15(12)14(10)20/h4-7H,3H2,1-2H3
InChIKeyHSGOJWKOHYYEBA-UHFFFAOYSA-N
XLogP2.47
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-8-chloro-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylic acid
CID 21389227
methyl 1-methyl-4-oxo-[1]benzofuro[3,2-b]pyridine-3-carboxylate
CID 10587229
ethyl 8-fluoro-6-iodo-1-methyl-4-oxoquinoline-3-carboxylate
CID 21192608
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 1,7-dimethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 600067
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 7-formyl-1-methyl-4-oxoquinoline-3-carboxylate
CID 22626917
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
CID 10688963
6-chloro-3-ethoxy-2-(4-methylphenyl)chromen-4-one
CID 7746663
(6-chloro-4-oxo-2-phenylchromen-3-yl) ethyl carbonate
CID 7746589

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate (CID 21389231) is ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1cn(C)c2c(=O)c3cc(Cl)ccc3oc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate?
The InChIKey is HSGOJWKOHYYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c1-3-22-16(21)10-7-18(2)12-13(19)9-6-8(17)4-5-11(9)23-15(12)14(10)20/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate?
ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate has a molecular weight of 333.73 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-methyl-4,10-dioxochromeno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 21389231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).