2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione

C16H8BrNO5 — CID 10044911

IUPAC2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione
SMILESO=C1C(Br)=C(c2ccccc2[N+](=O)[O-])C(=O)c2c(O)cccc21
InChIInChI=1S/C16H8BrNO5/c17-14-13(8-4-1-2-6-10(8)18(22)23)16(21)12-9(15(14)20)5-3-7-11(12)19/h1-7,19H
InChIKeyCIYZTKIETRQDMX-UHFFFAOYSA-N
MW374.15 g/mol
LogP3.49
Rot. Bonds2

About 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione

2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione (PubChem CID 10044911) has the molecular formula C16H8BrNO5 and a molecular weight of 374.15 g/mol. Its IUPAC name is 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione
PubChem CID10044911
Molecular FormulaC16H8BrNO5
Molecular Weight374.15 g/mol
Exact Mass372.96
IUPAC Name2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione
SMILESO=C1C(Br)=C(c2ccccc2[N+](=O)[O-])C(=O)c2c(O)cccc21
InChIInChI=1S/C16H8BrNO5/c17-14-13(8-4-1-2-6-10(8)18(22)23)16(21)12-9(15(14)20)5-3-7-11(12)19/h1-7,19H
InChIKeyCIYZTKIETRQDMX-UHFFFAOYSA-N
XLogP3.49
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione?
The IUPAC name of 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione (CID 10044911) is 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione is O=C1C(Br)=C(c2ccccc2[N+](=O)[O-])C(=O)c2c(O)cccc21.
What is the InChIKey of 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione?
The InChIKey is CIYZTKIETRQDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO5/c17-14-13(8-4-1-2-6-10(8)18(22)23)16(21)12-9(15(14)20)5-3-7-11(12)19/h1-7,19H.
What are the key properties of 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione?
2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione has a molecular weight of 374.15 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-hydroxy-3-(2-nitrophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 10044911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).