methyl 8-bromocinnoline-3-carboxylate

C10H7BrN2O2 — CID 131494996

IUPACmethyl 8-bromocinnoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(Br)c2nn1
InChIInChI=1S/C10H7BrN2O2/c1-15-10(14)8-5-6-3-2-4-7(11)9(6)13-12-8/h2-5H,1H3
InChIKeyUXKJYBSGYMNKBS-UHFFFAOYSA-N
MW267.08 g/mol
LogP2.18
Rot. Bonds1

About methyl 8-bromocinnoline-3-carboxylate

methyl 8-bromocinnoline-3-carboxylate (PubChem CID 131494996) has the molecular formula C10H7BrN2O2 and a molecular weight of 267.08 g/mol. Its IUPAC name is methyl 8-bromocinnoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromocinnoline-3-carboxylate
PubChem CID131494996
Molecular FormulaC10H7BrN2O2
Molecular Weight267.08 g/mol
Exact Mass265.97
IUPAC Namemethyl 8-bromocinnoline-3-carboxylate
SMILESCOC(=O)c1cc2cccc(Br)c2nn1
InChIInChI=1S/C10H7BrN2O2/c1-15-10(14)8-5-6-3-2-4-7(11)9(6)13-12-8/h2-5H,1H3
InChIKeyUXKJYBSGYMNKBS-UHFFFAOYSA-N
XLogP2.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-bromocinnoline-3-carboxylate?
The IUPAC name of methyl 8-bromocinnoline-3-carboxylate (CID 131494996) is methyl 8-bromocinnoline-3-carboxylate.
What is the SMILES notation for methyl 8-bromocinnoline-3-carboxylate?
The canonical SMILES for methyl 8-bromocinnoline-3-carboxylate is COC(=O)c1cc2cccc(Br)c2nn1.
What is the InChIKey of methyl 8-bromocinnoline-3-carboxylate?
The InChIKey is UXKJYBSGYMNKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2/c1-15-10(14)8-5-6-3-2-4-7(11)9(6)13-12-8/h2-5H,1H3.
What are the key properties of methyl 8-bromocinnoline-3-carboxylate?
methyl 8-bromocinnoline-3-carboxylate has a molecular weight of 267.08 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromocinnoline-3-carboxylate is sourced from PubChem (CID 131494996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).