6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane

C20H16Br2Cl2N4O6 — CID 165029211

IUPAC6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane
SMILESC.C.O=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1Cl.O=c1[nH]c2ccc(Br)cc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H3BrCl2N2O2.C9H5BrN2O4.2CH4/c10-4-1-2-6-5(3-4)7(11)8(14(15)16)9(12)13-6;10-4-1-2-6-5(3-4)8(13)7(12(15)16)9(14)11-6;;/h1-3H;1-3H,(H2,11,13,14);2*1H4
InChIKeyMJKLFJNXFSGXOJ-UHFFFAOYSA-N
MW639.08 g/mol
LogP7.39
Rot. Bonds2

About 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane

6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane (PubChem CID 165029211) has the molecular formula C20H16Br2Cl2N4O6 and a molecular weight of 639.08 g/mol. Its IUPAC name is 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane.

Molecular Properties

Compound Name6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane
PubChem CID165029211
Molecular FormulaC20H16Br2Cl2N4O6
Molecular Weight639.08 g/mol
Exact Mass635.88
IUPAC Name6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane
SMILESC.C.O=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1Cl.O=c1[nH]c2ccc(Br)cc2c(O)c1[N+](=O)[O-]
InChIInChI=1S/C9H3BrCl2N2O2.C9H5BrN2O4.2CH4/c10-4-1-2-6-5(3-4)7(11)8(14(15)16)9(12)13-6;10-4-1-2-6-5(3-4)8(13)7(12(15)16)9(14)11-6;;/h1-3H;1-3H,(H2,11,13,14);2*1H4
InChIKeyMJKLFJNXFSGXOJ-UHFFFAOYSA-N
XLogP7.39
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-3-nitro-7-(trifluoromethyl)quinoline;4-hydroxy-3-nitro-7-(trifluoromethyl)-1H-quinolin-2-one
CID 159791105
4-hydroxy-3,6-dinitro-1H-quinolin-2-one
CID 54696471
2-chloro-N-(2-methylpropyl)-3-nitroquinolin-4-amine;4-hydroxy-3-nitro-1H-quinolin-2-one
CID 159729551
5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
CID 54698129
8-bromo-7-chloro-4-hydroxy-6-iodo-3-nitro-1H-quinolin-2-one
CID 158497280
2,4-dichloro-6-ethoxy-3-nitroquinoline
CID 97181878
6-bromo-2-chloro-4-methylquinoline;6-bromo-4-methyl-1H-quinolin-2-one
CID 87438206
4-(5-bromo-2-hydroxyphenyl)-3-hydroxy-6-nitro-1H-quinolin-2-one
CID 54034148
sodium 6-bromo-4-hydroxy-3-nitrochromen-2-one
CID 54710982
2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetic acid
CID 83665751
2,4,7-trichloro-6-methoxy-3-nitroquinoline
CID 97181891
6-bromo-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 137125732

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane?
The IUPAC name of 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane (CID 165029211) is 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane.
What is the SMILES notation for 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane?
The canonical SMILES for 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane is C.C.O=[N+]([O-])c1c(Cl)nc2ccc(Br)cc2c1Cl.O=c1[nH]c2ccc(Br)cc2c(O)c1[N+](=O)[O-].
What is the InChIKey of 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane?
The InChIKey is MJKLFJNXFSGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrCl2N2O2.C9H5BrN2O4.2CH4/c10-4-1-2-6-5(3-4)7(11)8(14(15)16)9(12)13-6;10-4-1-2-6-5(3-4)8(13)7(12(15)16)9(14)11-6;;/h1-3H;1-3H,(H2,11,13,14);2*1H4.
What are the key properties of 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane?
6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane has a molecular weight of 639.08 g/mol, XLogP of 7.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,4-dichloro-3-nitroquinoline;6-bromo-4-hydroxy-3-nitro-1H-quinolin-2-one;methane is sourced from PubChem (CID 165029211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).