ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate

C15H11BrN2O4 — CID 12540577

IUPACethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3cc(Br)ccc3oc2nc1N
InChIInChI=1S/C15H11BrN2O4/c1-2-21-15(20)10-6-9-12(19)8-5-7(16)3-4-11(8)22-14(9)18-13(10)17/h3-6H,2H2,1H3,(H2,17,18)
InChIKeyPWAQTDMBTXXFEI-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.86
Rot. Bonds2

About ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate

ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate (PubChem CID 12540577) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
PubChem CID12540577
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC Nameethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc2c(=O)c3cc(Br)ccc3oc2nc1N
InChIInChI=1S/C15H11BrN2O4/c1-2-21-15(20)10-6-9-12(19)8-5-7(16)3-4-11(8)22-14(9)18-13(10)17/h3-6H,2H2,1H3,(H2,17,18)
InChIKeyPWAQTDMBTXXFEI-UHFFFAOYSA-N
XLogP2.86
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-7-(3,3-dimethylbutyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130276879
ethyl 2-amino-7-cyclohexyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275109
3-acetyl-2-amino-7-methylchromeno[2,3-b]pyridin-5-one
CID 160866226
ethyl 2-amino-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275317
2-(3-ethoxycarbonyl-7-ethyl-5-oxochromeno[2,3-b]pyridin-2-yl)acetic acid
CID 70514893
ethyl 2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylate
CID 20563035
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 2-(1-ethoxy-1-oxopropan-2-yl)-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 161065299
benzyl 7-ethyl-2-methyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 7747356
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
2-amino-3-(aminomethyl)-7-methylchromeno[2,3-b]pyridin-5-one
CID 142908472
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate (CID 12540577) is ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1cc2c(=O)c3cc(Br)ccc3oc2nc1N.
What is the InChIKey of ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
The InChIKey is PWAQTDMBTXXFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c1-2-21-15(20)10-6-9-12(19)8-5-7(16)3-4-11(8)22-14(9)18-13(10)17/h3-6H,2H2,1H3,(H2,17,18).
What are the key properties of ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate?
ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate has a molecular weight of 363.17 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-7-bromo-5-oxochromeno[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 12540577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).