2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione

C16H15BrN2O2 — CID 19887397

IUPAC2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione
SMILESCC1(C)C=C(n2[nH]c(=O)ccc2=O)c2cc(Br)ccc2C1
InChIInChI=1S/C16H15BrN2O2/c1-16(2)8-10-3-4-11(17)7-12(10)13(9-16)19-15(21)6-5-14(20)18-19/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyGHTHXLQIEONGIA-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.77
Rot. Bonds1

About 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione

2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione (PubChem CID 19887397) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione
PubChem CID19887397
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione
SMILESCC1(C)C=C(n2[nH]c(=O)ccc2=O)c2cc(Br)ccc2C1
InChIInChI=1S/C16H15BrN2O2/c1-16(2)8-10-3-4-11(17)7-12(10)13(9-16)19-15(21)6-5-14(20)18-19/h3-7,9H,8H2,1-2H3,(H,18,20)
InChIKeyGHTHXLQIEONGIA-UHFFFAOYSA-N
XLogP2.77
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione (CID 19887397) is 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione is CC1(C)C=C(n2[nH]c(=O)ccc2=O)c2cc(Br)ccc2C1.
What is the InChIKey of 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione?
The InChIKey is GHTHXLQIEONGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-16(2)8-10-3-4-11(17)7-12(10)13(9-16)19-15(21)6-5-14(20)18-19/h3-7,9H,8H2,1-2H3,(H,18,20).
What are the key properties of 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione?
2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione has a molecular weight of 347.21 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,3-dimethyl-4H-naphthalen-1-yl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 19887397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).