6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline

C18H9Cl3N4O5 — CID 158162895

IUPAC6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline
SMILESO=[N+]([O-])c1cnc2ccc(Cl)cc2c1Cl.O=c1c([N+](=O)[O-])c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C9H4Cl2N2O2.C9H5ClN2O3/c10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;10-5-1-2-7-6(3-5)9(13)8(4-11-7)12(14)15/h1-4H;1-4H,(H,11,13)
InChIKeyFWMMROVXROYYHC-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.54
Rot. Bonds2

About 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline

6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline (PubChem CID 158162895) has the molecular formula C18H9Cl3N4O5 and a molecular weight of 467.65 g/mol. Its IUPAC name is 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline.

Molecular Properties

Compound Name6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline
PubChem CID158162895
Molecular FormulaC18H9Cl3N4O5
Molecular Weight467.65 g/mol
Exact Mass465.96
IUPAC Name6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline
SMILESO=[N+]([O-])c1cnc2ccc(Cl)cc2c1Cl.O=c1c([N+](=O)[O-])c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C9H4Cl2N2O2.C9H5ClN2O3/c10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;10-5-1-2-7-6(3-5)9(13)8(4-11-7)12(14)15/h1-4H;1-4H,(H,11,13)
InChIKeyFWMMROVXROYYHC-UHFFFAOYSA-N
XLogP5.54
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline?
The IUPAC name of 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline (CID 158162895) is 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline.
What is the SMILES notation for 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline?
The canonical SMILES for 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline is O=[N+]([O-])c1cnc2ccc(Cl)cc2c1Cl.O=c1c([N+](=O)[O-])c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline?
The InChIKey is FWMMROVXROYYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2O2.C9H5ClN2O3/c10-5-1-2-7-6(3-5)9(11)8(4-12-7)13(14)15;10-5-1-2-7-6(3-5)9(13)8(4-11-7)12(14)15/h1-4H;1-4H,(H,11,13).
What are the key properties of 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline?
6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline has a molecular weight of 467.65 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitro-1H-quinolin-4-one;4,6-dichloro-3-nitroquinoline is sourced from PubChem (CID 158162895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).