2-bromo-3-(dipropylamino)naphthalene-1,4-dione

C16H18BrNO2 — CID 15536395

IUPAC2-bromo-3-(dipropylamino)naphthalene-1,4-dione
SMILESCCCN(CCC)C1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18BrNO2/c1-3-9-18(10-4-2)14-13(17)15(19)11-7-5-6-8-12(11)16(14)20/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDTRFQNJGWOEXMO-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.79
Rot. Bonds5

About 2-bromo-3-(dipropylamino)naphthalene-1,4-dione

2-bromo-3-(dipropylamino)naphthalene-1,4-dione (PubChem CID 15536395) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-3-(dipropylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-3-(dipropylamino)naphthalene-1,4-dione
PubChem CID15536395
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-bromo-3-(dipropylamino)naphthalene-1,4-dione
SMILESCCCN(CCC)C1=C(Br)C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18BrNO2/c1-3-9-18(10-4-2)14-13(17)15(19)11-7-5-6-8-12(11)16(14)20/h5-8H,3-4,9-10H2,1-2H3
InChIKeyDTRFQNJGWOEXMO-UHFFFAOYSA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(dipropylamino)naphthalene-1,4-dione?
The IUPAC name of 2-bromo-3-(dipropylamino)naphthalene-1,4-dione (CID 15536395) is 2-bromo-3-(dipropylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-3-(dipropylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-bromo-3-(dipropylamino)naphthalene-1,4-dione is CCCN(CCC)C1=C(Br)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-bromo-3-(dipropylamino)naphthalene-1,4-dione?
The InChIKey is DTRFQNJGWOEXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-9-18(10-4-2)14-13(17)15(19)11-7-5-6-8-12(11)16(14)20/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-bromo-3-(dipropylamino)naphthalene-1,4-dione?
2-bromo-3-(dipropylamino)naphthalene-1,4-dione has a molecular weight of 336.23 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(dipropylamino)naphthalene-1,4-dione is sourced from PubChem (CID 15536395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).