8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one

C9H3BrClIN2O4 — CID 158497280

IUPAC8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one
SMILESO=c1[nH]c2c(Br)c(Cl)c(I)cc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H3BrClIN2O4/c10-4-5(11)3(12)1-2-6(4)13-9(16)7(8(2)15)14(17)18/h1H,(H2,13,15,16)
InChIKeyHJLJTSCOPRRMOF-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.16
Rot. Bonds1

About 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one

8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one (PubChem CID 158497280) has the molecular formula C9H3BrClIN2O4 and a molecular weight of 445.39 g/mol. Its IUPAC name is 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one
PubChem CID158497280
Molecular FormulaC9H3BrClIN2O4
Molecular Weight445.39 g/mol
Exact Mass443.80
IUPAC Name8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one
SMILESO=c1[nH]c2c(Br)c(Cl)c(I)cc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H3BrClIN2O4/c10-4-5(11)3(12)1-2-6(4)13-9(16)7(8(2)15)14(17)18/h1H,(H2,13,15,16)
InChIKeyHJLJTSCOPRRMOF-UHFFFAOYSA-N
XLogP3.16
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one?
The IUPAC name of 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one (CID 158497280) is 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one.
What is the SMILES notation for 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one?
The canonical SMILES for 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one is O=c1[nH]c2c(Br)c(Cl)c(I)cc2c(O)c1[N+](=O)[O-].
What is the InChIKey of 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one?
The InChIKey is HJLJTSCOPRRMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrClIN2O4/c10-4-5(11)3(12)1-2-6(4)13-9(16)7(8(2)15)14(17)18/h1H,(H2,13,15,16).
What are the key properties of 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one?
8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one has a molecular weight of 445.39 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one is sourced from PubChem (CID 158497280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).