(2-methylquinolin-8-yl) 4-bromobenzoate

C17H12BrNO2 — CID 2707641

IUPAC(2-methylquinolin-8-yl) 4-bromobenzoate
SMILESCc1ccc2cccc(OC(=O)c3ccc(Br)cc3)c2n1
InChIInChI=1S/C17H12BrNO2/c1-11-5-6-12-3-2-4-15(16(12)19-11)21-17(20)13-7-9-14(18)10-8-13/h2-10H,1H3
InChIKeyGVVCPTODGVPNIE-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.52
Rot. Bonds2

About (2-methylquinolin-8-yl) 4-bromobenzoate

(2-methylquinolin-8-yl) 4-bromobenzoate (PubChem CID 2707641) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 4-bromobenzoate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 4-bromobenzoate
PubChem CID2707641
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name(2-methylquinolin-8-yl) 4-bromobenzoate
SMILESCc1ccc2cccc(OC(=O)c3ccc(Br)cc3)c2n1
InChIInChI=1S/C17H12BrNO2/c1-11-5-6-12-3-2-4-15(16(12)19-11)21-17(20)13-7-9-14(18)10-8-13/h2-10H,1H3
InChIKeyGVVCPTODGVPNIE-UHFFFAOYSA-N
XLogP4.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoxiquine
CID 6855
8-Quinolinol, 5,7-dibromo-2-methyl-, 8-benzoate
CID 77262
3-Methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 46910769
8-Methoxy-2-phenylquinoline-4-carboxylic acid
CID 707375
3-Methylbut-2-enyl 4,8-bis(3-methylbut-2-enoxy)quinoline-2-carboxylate
CID 73602831
3-Methylidene-5-[(2-methylquinolin-8-yl)oxymethyl]-5-phenyloxolan-2-one
CID 10246967
2-(3-Hexanoylphenoxymethyl)quinoline
CID 13560729
8-[(4-Bromophenyl)methoxy]-2-methylquinoline
CID 964708
2-Methyl-8-quinolyl N-(4-bromophenyl)carbamate
CID 3406785
8-Methoxyquinoline-2-carbaldehyde
CID 1548870
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid 2-methyl-quinolin-8-yl ester
CID 651946
2-Methylquinolin-8-yl 2,6-dimethoxybenzoate
CID 742450

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 4-bromobenzoate?
The IUPAC name of (2-methylquinolin-8-yl) 4-bromobenzoate (CID 2707641) is (2-methylquinolin-8-yl) 4-bromobenzoate.
What is the SMILES notation for (2-methylquinolin-8-yl) 4-bromobenzoate?
The canonical SMILES for (2-methylquinolin-8-yl) 4-bromobenzoate is Cc1ccc2cccc(OC(=O)c3ccc(Br)cc3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 4-bromobenzoate?
The InChIKey is GVVCPTODGVPNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2/c1-11-5-6-12-3-2-4-15(16(12)19-11)21-17(20)13-7-9-14(18)10-8-13/h2-10H,1H3.
What are the key properties of (2-methylquinolin-8-yl) 4-bromobenzoate?
(2-methylquinolin-8-yl) 4-bromobenzoate has a molecular weight of 342.19 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 4-bromobenzoate is sourced from PubChem (CID 2707641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).