9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C18H16BrNO3 — CID 15989735

IUPAC9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1Br
InChIInChI=1S/C18H16BrNO3/c1-10-2-3-11(6-14(10)19)12-8-18(21)20-15-9-17-16(7-13(12)15)22-4-5-23-17/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,20,21)
InChIKeyCKYKFCXKSOHWRB-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.00
Rot. Bonds1

About 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 15989735) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID15989735
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1Br
InChIInChI=1S/C18H16BrNO3/c1-10-2-3-11(6-14(10)19)12-8-18(21)20-15-9-17-16(7-13(12)15)22-4-5-23-17/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,20,21)
InChIKeyCKYKFCXKSOHWRB-UHFFFAOYSA-N
XLogP4.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 15989735) is 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is Cc1ccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)cc1Br.
What is the InChIKey of 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is CKYKFCXKSOHWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-10-2-3-11(6-14(10)19)12-8-18(21)20-15-9-17-16(7-13(12)15)22-4-5-23-17/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,20,21).
What are the key properties of 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 374.23 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-methylphenyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 15989735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).