2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one

C16H18Br2N2O2 — CID 135740230

IUPAC2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one
SMILESCC(C)/N=C1\C=C(Br)C(=O)c2c(NC(C)C)cc(Br)c(O)c21
InChIInChI=1S/C16H18Br2N2O2/c1-7(2)19-11-5-9(17)16(22)14-12(20-8(3)4)6-10(18)15(21)13(11)14/h5-8,19,22H,1-4H3/b20-12+
InChIKeyBXZFQLKOKZDKGU-UDWIEESQSA-N
MW430.14 g/mol
LogP4.65
Rot. Bonds3

About 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one

2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one (PubChem CID 135740230) has the molecular formula C16H18Br2N2O2 and a molecular weight of 430.14 g/mol. Its IUPAC name is 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one.

Molecular Properties

Compound Name2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one
PubChem CID135740230
Molecular FormulaC16H18Br2N2O2
Molecular Weight430.14 g/mol
Exact Mass427.97
IUPAC Name2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one
SMILESCC(C)/N=C1\C=C(Br)C(=O)c2c(NC(C)C)cc(Br)c(O)c21
InChIInChI=1S/C16H18Br2N2O2/c1-7(2)19-11-5-9(17)16(22)14-12(20-8(3)4)6-10(18)15(21)13(11)14/h5-8,19,22H,1-4H3/b20-12+
InChIKeyBXZFQLKOKZDKGU-UDWIEESQSA-N
XLogP4.65
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.14
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one?
The IUPAC name of 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one (CID 135740230) is 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one.
What is the SMILES notation for 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one?
The canonical SMILES for 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one is CC(C)/N=C1\C=C(Br)C(=O)c2c(NC(C)C)cc(Br)c(O)c21.
What is the InChIKey of 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one?
The InChIKey is BXZFQLKOKZDKGU-UDWIEESQSA-N. The full InChI is InChI=1S/C16H18Br2N2O2/c1-7(2)19-11-5-9(17)16(22)14-12(20-8(3)4)6-10(18)15(21)13(11)14/h5-8,19,22H,1-4H3/b20-12+.
What are the key properties of 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one?
2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one has a molecular weight of 430.14 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-5-hydroxy-8-(propan-2-ylamino)-4-propan-2-yliminonaphthalen-1-one is sourced from PubChem (CID 135740230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).