methyl 4-bromocinnoline-6-carboxylate

C10H7BrN2O2 — CID 122457701

IUPACmethyl 4-bromocinnoline-6-carboxylate
SMILESCOC(=O)c1ccc2nncc(Br)c2c1
InChIInChI=1S/C10H7BrN2O2/c1-15-10(14)6-2-3-9-7(4-6)8(11)5-12-13-9/h2-5H,1H3
InChIKeyYWSHXACMWSJRBM-UHFFFAOYSA-N
MW267.08 g/mol
LogP2.18
Rot. Bonds1

About methyl 4-bromocinnoline-6-carboxylate

methyl 4-bromocinnoline-6-carboxylate (PubChem CID 122457701) has the molecular formula C10H7BrN2O2 and a molecular weight of 267.08 g/mol. Its IUPAC name is methyl 4-bromocinnoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromocinnoline-6-carboxylate
PubChem CID122457701
Molecular FormulaC10H7BrN2O2
Molecular Weight267.08 g/mol
Exact Mass265.97
IUPAC Namemethyl 4-bromocinnoline-6-carboxylate
SMILESCOC(=O)c1ccc2nncc(Br)c2c1
InChIInChI=1S/C10H7BrN2O2/c1-15-10(14)6-2-3-9-7(4-6)8(11)5-12-13-9/h2-5H,1H3
InChIKeyYWSHXACMWSJRBM-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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Related Compounds

methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
methyl 3,4-dichloroquinoline-6-carboxylate
CID 67773511
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl phenazine-2-carboxylate
CID 617185
methyl 5-bromoquinazoline-7-carboxylate
CID 171373776
methyl 3-bromo-9H-pyrido[2,3-b]indole-6-carboxylate
CID 57458947
methyl 4-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 170556001
methyl 3-bromo-4-[3-(methylamino)prop-1-enyl]benzoate
CID 169474662

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromocinnoline-6-carboxylate?
The IUPAC name of methyl 4-bromocinnoline-6-carboxylate (CID 122457701) is methyl 4-bromocinnoline-6-carboxylate.
What is the SMILES notation for methyl 4-bromocinnoline-6-carboxylate?
The canonical SMILES for methyl 4-bromocinnoline-6-carboxylate is COC(=O)c1ccc2nncc(Br)c2c1.
What is the InChIKey of methyl 4-bromocinnoline-6-carboxylate?
The InChIKey is YWSHXACMWSJRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O2/c1-15-10(14)6-2-3-9-7(4-6)8(11)5-12-13-9/h2-5H,1H3.
What are the key properties of methyl 4-bromocinnoline-6-carboxylate?
methyl 4-bromocinnoline-6-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 4-bromocinnoline-6-carboxylate is sourced from PubChem (CID 122457701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).