4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate

C18H11BrN2O4-2 — CID 7719106

IUPAC4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate
SMILESCc1ccc(Nc2c(C(=O)[O-])cnc3ccc(C(=O)[O-])cc23)cc1Br
InChIInChI=1S/C18H13BrN2O4/c1-9-2-4-11(7-14(9)19)21-16-12-6-10(17(22)23)3-5-15(12)20-8-13(16)18(24)25/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)/p-2
InChIKeyKEZRTFXCZZBKAX-UHFFFAOYSA-L
MW399.20 g/mol
LogP1.78
Rot. Bonds4

About 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate

4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate (PubChem CID 7719106) has the molecular formula C18H11BrN2O4-2 and a molecular weight of 399.20 g/mol. Its IUPAC name is 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate
PubChem CID7719106
Molecular FormulaC18H11BrN2O4-2
Molecular Weight399.20 g/mol
Exact Mass397.99
IUPAC Name4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate
SMILESCc1ccc(Nc2c(C(=O)[O-])cnc3ccc(C(=O)[O-])cc23)cc1Br
InChIInChI=1S/C18H13BrN2O4/c1-9-2-4-11(7-14(9)19)21-16-12-6-10(17(22)23)3-5-15(12)20-8-13(16)18(24)25/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)/p-2
InChIKeyKEZRTFXCZZBKAX-UHFFFAOYSA-L
XLogP1.78
TPSA105.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.20
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-carboxylatoanilino)-6-methoxyquinoline-3-carboxylate
CID 7137761
ethyl 4-(3-bromo-4-methylanilino)-6-methoxyquinoline-3-carboxylate
CID 23903151
4-(4-methylanilino)-6-(methylcarbamoyl)quinoline-3-carboxylic acid
CID 58173125
ethyl 4-(4-acetylanilino)-6-bromoquinoline-3-carboxylate
CID 1189464
6-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 4053129
4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride
CID 22694130
4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid
CID 91206035
4-(2-methylanilino)quinoline-3-carboxylate
CID 19759621
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
4-(3-bromo-4-methylanilino)-6-fluoro-1,7-naphthyridine-3-carbonitrile
CID 69180814
6-(3-bromo-4-methylanilino)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
CID 109153921

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate (CID 7719106) is 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate is Cc1ccc(Nc2c(C(=O)[O-])cnc3ccc(C(=O)[O-])cc23)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate?
The InChIKey is KEZRTFXCZZBKAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H13BrN2O4/c1-9-2-4-11(7-14(9)19)21-16-12-6-10(17(22)23)3-5-15(12)20-8-13(16)18(24)25/h2-8H,1H3,(H,20,21)(H,22,23)(H,24,25)/p-2.
What are the key properties of 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate?
4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate has a molecular weight of 399.20 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 7719106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).