methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C16H12ClNO4 — CID 3797554

IUPACmethyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC
InChIInChI=1S/C16H12ClNO4/c1-3-12-9(16(20)21-2)7-11-14(19)10-6-8(17)4-5-13(10)22-15(11)18-12/h4-7H,3H2,1-2H3
InChIKeyNFEJUKWSUBMAPP-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.34
Rot. Bonds2

About methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate

methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 3797554) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID3797554
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Namemethyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC
InChIInChI=1S/C16H12ClNO4/c1-3-12-9(16(20)21-2)7-11-14(19)10-6-8(17)4-5-13(10)22-15(11)18-12/h4-7H,3H2,1-2H3
InChIKeyNFEJUKWSUBMAPP-UHFFFAOYSA-N
XLogP3.34
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 7-chloro-9-oxoxanthene-2,3-dicarboxylate
CID 10688963
2-(7-methoxy-3-methoxycarbonyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70514076
2-(3-methoxycarbonyl-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70513059
methyl 2-(methoxymethyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 1475272
7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 3780301
propan-2-yl 7-chloro-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747297
7-cyclopentyl-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 157459588
2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70514893
disodium;2-(carboxylatomethyl)-7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 13335329
methyl 7-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 12689284
ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 12540577
8-chloro-2-(methoxyamino)-10-oxochromeno[3,2-b]pyridine-3-carboxylic acid
CID 20561041

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 3797554) is methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is CCc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)OC.
What is the InChIKey of methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is NFEJUKWSUBMAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-3-12-9(16(20)21-2)7-11-14(19)10-6-8(17)4-5-13(10)22-15(11)18-12/h4-7H,3H2,1-2H3.
What are the key properties of methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 3797554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).