4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile

C19H16BrN3O2 — CID 5328873

IUPAC4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile
SMILESCCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIInChI=1S/C19H16BrN3O2/c1-3-25-18-8-15-16(9-17(18)24-2)22-11-12(10-21)19(15)23-14-6-4-5-13(20)7-14/h4-9,11H,3H2,1-2H3,(H,22,23)
InChIKeyIKOYWGLBVGPRAG-UHFFFAOYSA-N
MW398.26 g/mol
LogP5.02
Rot. Bonds5

About 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile

4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile (PubChem CID 5328873) has the molecular formula C19H16BrN3O2 and a molecular weight of 398.26 g/mol. Its IUPAC name is 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile
PubChem CID5328873
Molecular FormulaC19H16BrN3O2
Molecular Weight398.26 g/mol
Exact Mass397.04
IUPAC Name4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile
SMILESCCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIInChI=1S/C19H16BrN3O2/c1-3-25-18-8-15-16(9-17(18)24-2)22-11-12(10-21)19(15)23-14-6-4-5-13(20)7-14/h4-9,11H,3H2,1-2H3,(H,22,23)
InChIKeyIKOYWGLBVGPRAG-UHFFFAOYSA-N
XLogP5.02
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

PD-153035
CID 4705
4-(3-Bromoanilino)-6,7-diethoxyquinazoline
CID 2857
4-[(2-Bromo-4-chloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinoline-3-carbonitrile
CID 5328932
N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine
CID 5328221
6,7-Dimethoxy-4-[(3,4,5-trimethoxyphenyl)amino]quinoline-3-carbonitrile
CID 5330468
4-[(3-Bromophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328838
4-[(3-Chloro-4-fluorophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
CID 5328839
4-[(3-Bromophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328840
4-[(3-Chlorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328841
4-[(3,4-Dimethoxyphenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328843
4-[(3-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328844
4-[(4-Fluorophenyl)amino]-6,7-dimethoxyquinoline-3-carbonitrile
CID 5328846

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile (CID 5328873) is 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile is CCOc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC.
What is the InChIKey of 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile?
The InChIKey is IKOYWGLBVGPRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O2/c1-3-25-18-8-15-16(9-17(18)24-2)22-11-12(10-21)19(15)23-14-6-4-5-13(20)7-14/h4-9,11H,3H2,1-2H3,(H,22,23).
What are the key properties of 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile?
4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile has a molecular weight of 398.26 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-6-ethoxy-7-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 5328873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).