6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde

C22H14BrNO6 — CID 159092993

IUPAC6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)ccc2c([N+](=O)[O-])cccc12.O=Cc1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C11H7BrO2.C11H7NO4/c12-8-2-3-9-7(5-8)1-4-11(14)10(9)6-13;13-6-9-7-2-1-3-10(12(15)16)8(7)4-5-11(9)14/h1-6,14H;1-6,14H
InChIKeyKCHRFRPOLOGQJM-UHFFFAOYSA-N
MW468.26 g/mol
LogP5.39
Rot. Bonds3

About 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde

6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde (PubChem CID 159092993) has the molecular formula C22H14BrNO6 and a molecular weight of 468.26 g/mol. Its IUPAC name is 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde
PubChem CID159092993
Molecular FormulaC22H14BrNO6
Molecular Weight468.26 g/mol
Exact Mass467.00
IUPAC Name6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde
SMILESO=Cc1c(O)ccc2c([N+](=O)[O-])cccc12.O=Cc1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C11H7BrO2.C11H7NO4/c12-8-2-3-9-7(5-8)1-4-11(14)10(9)6-13;13-6-9-7-2-1-3-10(12(15)16)8(7)4-5-11(9)14/h1-6,14H;1-6,14H
InChIKeyKCHRFRPOLOGQJM-UHFFFAOYSA-N
XLogP5.39
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.26
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde?
The IUPAC name of 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde (CID 159092993) is 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde.
What is the SMILES notation for 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde?
The canonical SMILES for 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde is O=Cc1c(O)ccc2c([N+](=O)[O-])cccc12.O=Cc1c(O)ccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde?
The InChIKey is KCHRFRPOLOGQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO2.C11H7NO4/c12-8-2-3-9-7(5-8)1-4-11(14)10(9)6-13;13-6-9-7-2-1-3-10(12(15)16)8(7)4-5-11(9)14/h1-6,14H;1-6,14H.
What are the key properties of 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde?
6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde has a molecular weight of 468.26 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-hydroxynaphthalene-1-carbaldehyde;2-hydroxy-5-nitronaphthalene-1-carbaldehyde is sourced from PubChem (CID 159092993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).