methyl 2-(bromomethyl)quinoline-7-carboxylate

C12H10BrNO2 — CID 168980645

IUPACmethyl 2-(bromomethyl)quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccc(CBr)nc2c1
InChIInChI=1S/C12H10BrNO2/c1-16-12(15)9-3-2-8-4-5-10(7-13)14-11(8)6-9/h2-6H,7H2,1H3
InChIKeyWKWVWSYBPICSLR-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.92
Rot. Bonds2

About methyl 2-(bromomethyl)quinoline-7-carboxylate

methyl 2-(bromomethyl)quinoline-7-carboxylate (PubChem CID 168980645) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is methyl 2-(bromomethyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)quinoline-7-carboxylate
PubChem CID168980645
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Namemethyl 2-(bromomethyl)quinoline-7-carboxylate
SMILESCOC(=O)c1ccc2ccc(CBr)nc2c1
InChIInChI=1S/C12H10BrNO2/c1-16-12(15)9-3-2-8-4-5-10(7-13)14-11(8)6-9/h2-6H,7H2,1H3
InChIKeyWKWVWSYBPICSLR-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-aminoquinoline-7-carboxylate
CID 118266696
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
methyl 2-(2-bromophenyl)quinoline-7-carboxylate
CID 169130575
methyl 2-(quinolin-2-ylmethylsulfanyl)-1,3-benzoxazole-5-carboxylate
CID 16764779
methyl 6-(bromomethyl)-2-chloropyridine-3-carboxylate
CID 21083280
methyl 3-bromoquinoline-7-carboxylate
CID 117100290
methyl phenazine-2-carboxylate
CID 617185
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 7-(quinolin-2-ylmethoxy)naphthalene-2-carboxylate
CID 23224644
ethane;methyl naphthalene-2-carboxylate
CID 143895262

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)quinoline-7-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)quinoline-7-carboxylate (CID 168980645) is methyl 2-(bromomethyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)quinoline-7-carboxylate is COC(=O)c1ccc2ccc(CBr)nc2c1.
What is the InChIKey of methyl 2-(bromomethyl)quinoline-7-carboxylate?
The InChIKey is WKWVWSYBPICSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-16-12(15)9-3-2-8-4-5-10(7-13)14-11(8)6-9/h2-6H,7H2,1H3.
What are the key properties of methyl 2-(bromomethyl)quinoline-7-carboxylate?
methyl 2-(bromomethyl)quinoline-7-carboxylate has a molecular weight of 280.12 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)quinoline-7-carboxylate is sourced from PubChem (CID 168980645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).