ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate

C12H7BrCl2FNO2 — CID 172700717

IUPACethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)c(Cl)cc2c(Cl)c1F
InChIInChI=1S/C12H7BrCl2FNO2/c1-2-19-12(18)11-10(16)9(15)5-3-7(14)6(13)4-8(5)17-11/h3-4H,2H2,1H3
InChIKeyCXTLBFBJHJKPNP-UHFFFAOYSA-N
MW367.00 g/mol
LogP4.62
Rot. Bonds2

About ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate

ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate (PubChem CID 172700717) has the molecular formula C12H7BrCl2FNO2 and a molecular weight of 367.00 g/mol. Its IUPAC name is ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate
PubChem CID172700717
Molecular FormulaC12H7BrCl2FNO2
Molecular Weight367.00 g/mol
Exact Mass364.90
IUPAC Nameethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate
SMILESCCOC(=O)c1nc2cc(Br)c(Cl)cc2c(Cl)c1F
InChIInChI=1S/C12H7BrCl2FNO2/c1-2-19-12(18)11-10(16)9(15)5-3-7(14)6(13)4-8(5)17-11/h3-4H,2H2,1H3
InChIKeyCXTLBFBJHJKPNP-UHFFFAOYSA-N
XLogP4.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.00
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate?
The IUPAC name of ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate (CID 172700717) is ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate is CCOC(=O)c1nc2cc(Br)c(Cl)cc2c(Cl)c1F.
What is the InChIKey of ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate?
The InChIKey is CXTLBFBJHJKPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2FNO2/c1-2-19-12(18)11-10(16)9(15)5-3-7(14)6(13)4-8(5)17-11/h3-4H,2H2,1H3.
What are the key properties of ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate?
ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate has a molecular weight of 367.00 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-4,6-dichloro-3-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 172700717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).