methyl 4-(4-bromoanilino)quinoline-2-carboxylate

C17H13BrN2O2 — CID 45499074

IUPACmethyl 4-(4-bromoanilino)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C17H13BrN2O2/c1-22-17(21)16-10-15(13-4-2-3-5-14(13)20-16)19-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,19,20)
InChIKeyKGBXOZALPGTROJ-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.53
Rot. Bonds3

About methyl 4-(4-bromoanilino)quinoline-2-carboxylate

methyl 4-(4-bromoanilino)quinoline-2-carboxylate (PubChem CID 45499074) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is methyl 4-(4-bromoanilino)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromoanilino)quinoline-2-carboxylate
PubChem CID45499074
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Namemethyl 4-(4-bromoanilino)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(Nc2ccc(Br)cc2)c2ccccc2n1
InChIInChI=1S/C17H13BrN2O2/c1-22-17(21)16-10-15(13-4-2-3-5-14(13)20-16)19-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,19,20)
InChIKeyKGBXOZALPGTROJ-UHFFFAOYSA-N
XLogP4.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-fluoroanilino)quinoline-2-carboxylate
CID 53113237
methyl 4-(2-methoxyanilino)quinoline-2-carboxylate
CID 53113238
methyl 4-(2-ethoxyanilino)quinoline-2-carboxylate
CID 45499064
N-(4-bromophenyl)-2-phenylquinolin-4-amine;hydrochloride
CID 139593880
methyl 4-propan-2-ylquinoline-2-carboxylate
CID 138515929
methyl 6-methyl-4-(4-phenylmethoxyanilino)quinoline-2-carboxylate
CID 53001303
methyl 4-(3,4-dimethylanilino)-6-methylquinoline-2-carboxylate
CID 53113261
4-[(5-methyl-3-pyridinyl)amino]quinoline-2-carboxylic acid
CID 107585776
methyl 6-fluoro-4-(2-methoxyanilino)quinoline-2-carboxylate
CID 53113277
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
methyl 4-(3-methoxyanilino)-6-methylquinoline-2-carboxylate
CID 53113257
methyl 6-bromo-4-pyridin-2-ylquinoline-2-carboxylate
CID 141467629

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromoanilino)quinoline-2-carboxylate?
The IUPAC name of methyl 4-(4-bromoanilino)quinoline-2-carboxylate (CID 45499074) is methyl 4-(4-bromoanilino)quinoline-2-carboxylate.
What is the SMILES notation for methyl 4-(4-bromoanilino)quinoline-2-carboxylate?
The canonical SMILES for methyl 4-(4-bromoanilino)quinoline-2-carboxylate is COC(=O)c1cc(Nc2ccc(Br)cc2)c2ccccc2n1.
What is the InChIKey of methyl 4-(4-bromoanilino)quinoline-2-carboxylate?
The InChIKey is KGBXOZALPGTROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-22-17(21)16-10-15(13-4-2-3-5-14(13)20-16)19-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,19,20).
What are the key properties of methyl 4-(4-bromoanilino)quinoline-2-carboxylate?
methyl 4-(4-bromoanilino)quinoline-2-carboxylate has a molecular weight of 357.21 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromoanilino)quinoline-2-carboxylate is sourced from PubChem (CID 45499074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).