methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate

C17H13BrN2O2 — CID 50877245

IUPACmethyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc3cc(Br)ccc23)cc1
InChIInChI=1S/C17H13BrN2O2/c1-22-17(21)11-2-5-13(6-3-11)20-15-8-9-19-16-10-12(18)4-7-14(15)16/h2-10H,1H3,(H,19,20)
InChIKeyJGIKNYVKIKFSGN-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.53
Rot. Bonds3

About methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate

methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate (PubChem CID 50877245) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
PubChem CID50877245
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Namemethyl 4-[(7-bromoquinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc3cc(Br)ccc23)cc1
InChIInChI=1S/C17H13BrN2O2/c1-22-17(21)11-2-5-13(6-3-11)20-15-8-9-19-16-10-12(18)4-7-14(15)16/h2-10H,1H3,(H,19,20)
InChIKeyJGIKNYVKIKFSGN-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-[(7-ethoxyquinolin-4-yl)amino]benzoate
CID 66487273
methyl 4-[(6-isocyanoquinolin-4-yl)amino]benzoate
CID 176585499
7-bromo-N-(2,5-dimethoxyphenyl)quinolin-4-amine
CID 50877861
7-bromo-N-(2,4-dimethoxyphenyl)quinolin-4-amine
CID 50877851
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
tert-butyl N-(7-bromoquinolin-4-yl)carbamate
CID 71742953
4-[(7-ethoxyquinolin-4-yl)amino]benzoic acid
CID 66487281
4-[(7-fluoroquinolin-4-yl)amino]benzoic acid
CID 54773030
methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
CID 157189950
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
2,3-dihydroxypropyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 13019126
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate (CID 50877245) is methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2ccnc3cc(Br)ccc23)cc1.
What is the InChIKey of methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate?
The InChIKey is JGIKNYVKIKFSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-22-17(21)11-2-5-13(6-3-11)20-15-8-9-19-16-10-12(18)4-7-14(15)16/h2-10H,1H3,(H,19,20).
What are the key properties of methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate?
methyl 4-[(7-bromoquinolin-4-yl)amino]benzoate 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-[(7-bromoquinolin-4-yl)amino]benzoate is sourced from PubChem (CID 50877245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).