9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

C18H12BrN3O2 — CID 5328875

IUPAC9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESN#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCCO3
InChIInChI=1S/C18H12BrN3O2/c19-12-2-1-3-13(6-12)22-18-11(9-20)10-21-15-8-17-16(7-14(15)18)23-4-5-24-17/h1-3,6-8,10H,4-5H2,(H,21,22)
InChIKeyXXZCQPXVPDUWAA-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.38
Rot. Bonds2

About 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile

9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (PubChem CID 5328875) has the molecular formula C18H12BrN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.

Molecular Properties

Compound Name9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
PubChem CID5328875
Molecular FormulaC18H12BrN3O2
Molecular Weight382.22 g/mol
Exact Mass381.01
IUPAC Name9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
SMILESN#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCCO3
InChIInChI=1S/C18H12BrN3O2/c19-12-2-1-3-13(6-12)22-18-11(9-20)10-21-15-8-17-16(7-14(15)18)23-4-5-24-17/h1-3,6-8,10H,4-5H2,(H,21,22)
InChIKeyXXZCQPXVPDUWAA-UHFFFAOYSA-N
XLogP4.38
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The IUPAC name of 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile (CID 5328875) is 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile.
What is the SMILES notation for 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The canonical SMILES for 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCCO3.
What is the InChIKey of 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
The InChIKey is XXZCQPXVPDUWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2/c19-12-2-1-3-13(6-12)22-18-11(9-20)10-21-15-8-17-16(7-14(15)18)23-4-5-24-17/h1-3,6-8,10H,4-5H2,(H,21,22).
What are the key properties of 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile?
9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile has a molecular weight of 382.22 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromoanilino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile is sourced from PubChem (CID 5328875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).