5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one

C9H3Cl3N2O4 — CID 54698129

IUPAC5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)c(Cl)c(Cl)c2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H3Cl3N2O4/c10-2-1-3-4(6(12)5(2)11)8(15)7(14(17)18)9(16)13-3/h1H,(H2,13,15,16)
InChIKeyQIULADNIPAPHOG-UHFFFAOYSA-N
MW309.49 g/mol
LogP3.10
Rot. Bonds1

About 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one

5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one (PubChem CID 54698129) has the molecular formula C9H3Cl3N2O4 and a molecular weight of 309.49 g/mol. Its IUPAC name is 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one.

Molecular Properties

Compound Name5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
PubChem CID54698129
Molecular FormulaC9H3Cl3N2O4
Molecular Weight309.49 g/mol
Exact Mass307.92
IUPAC Name5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
SMILESO=c1[nH]c2cc(Cl)c(Cl)c(Cl)c2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H3Cl3N2O4/c10-2-1-3-4(6(12)5(2)11)8(15)7(14(17)18)9(16)13-3/h1H,(H2,13,15,16)
InChIKeyQIULADNIPAPHOG-UHFFFAOYSA-N
XLogP3.10
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one?
The IUPAC name of 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one (CID 54698129) is 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one.
What is the SMILES notation for 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one?
The canonical SMILES for 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one is O=c1[nH]c2cc(Cl)c(Cl)c(Cl)c2c(O)c1[N+](=O)[O-].
What is the InChIKey of 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one?
The InChIKey is QIULADNIPAPHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3N2O4/c10-2-1-3-4(6(12)5(2)11)8(15)7(14(17)18)9(16)13-3/h1H,(H2,13,15,16).
What are the key properties of 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one?
5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one has a molecular weight of 309.49 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one is sourced from PubChem (CID 54698129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).