ethyl 4-bromo-7-methoxyquinoline-6-carboxylate

C13H12BrNO3 — CID 122705966

IUPACethyl 4-bromo-7-methoxyquinoline-6-carboxylate
SMILESCCOC(=O)c1cc2c(Br)ccnc2cc1OC
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(16)9-6-8-10(14)4-5-15-11(8)7-12(9)17-2/h4-7H,3H2,1-2H3
InChIKeyMHNLVPZVCBSOQH-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.18
Rot. Bonds3

About ethyl 4-bromo-7-methoxyquinoline-6-carboxylate

ethyl 4-bromo-7-methoxyquinoline-6-carboxylate (PubChem CID 122705966) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 4-bromo-7-methoxyquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-7-methoxyquinoline-6-carboxylate
PubChem CID122705966
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Nameethyl 4-bromo-7-methoxyquinoline-6-carboxylate
SMILESCCOC(=O)c1cc2c(Br)ccnc2cc1OC
InChIInChI=1S/C13H12BrNO3/c1-3-18-13(16)9-6-8-10(14)4-5-15-11(8)7-12(9)17-2/h4-7H,3H2,1-2H3
InChIKeyMHNLVPZVCBSOQH-UHFFFAOYSA-N
XLogP3.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
methyl 4-(4-amino-3-methylphenoxy)-7-methoxyquinoline-6-carboxylate
CID 22936380
ethyl 2-bromo-4-methoxypyridine-3-carboxylate
CID 90167118
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
ethyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311482
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094
ethyl 5-acetyl-2-methoxybenzoate
CID 97035919
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
methyl 6,7-dimethoxyquinoline-4-carboxylate
CID 59756874
ethyl 4-ethoxyquinoline-7-carboxylate
CID 91667888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-7-methoxyquinoline-6-carboxylate?
The IUPAC name of ethyl 4-bromo-7-methoxyquinoline-6-carboxylate (CID 122705966) is ethyl 4-bromo-7-methoxyquinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-bromo-7-methoxyquinoline-6-carboxylate?
The canonical SMILES for ethyl 4-bromo-7-methoxyquinoline-6-carboxylate is CCOC(=O)c1cc2c(Br)ccnc2cc1OC.
What is the InChIKey of ethyl 4-bromo-7-methoxyquinoline-6-carboxylate?
The InChIKey is MHNLVPZVCBSOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-3-18-13(16)9-6-8-10(14)4-5-15-11(8)7-12(9)17-2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-bromo-7-methoxyquinoline-6-carboxylate?
ethyl 4-bromo-7-methoxyquinoline-6-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-7-methoxyquinoline-6-carboxylate is sourced from PubChem (CID 122705966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).