2,8-dichloro-3-(chloromethyl)-6-nitroquinoline

C10H5Cl3N2O2 — CID 63232149

IUPAC2,8-dichloro-3-(chloromethyl)-6-nitroquinoline
SMILESO=[N+]([O-])c1cc(Cl)c2nc(Cl)c(CCl)cc2c1
InChIInChI=1S/C10H5Cl3N2O2/c11-4-6-1-5-2-7(15(16)17)3-8(12)9(5)14-10(6)13/h1-3H,4H2
InChIKeyZYHAVBPOAWFTML-UHFFFAOYSA-N
MW291.52 g/mol
LogP4.19
Rot. Bonds2

About 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline

2,8-dichloro-3-(chloromethyl)-6-nitroquinoline (PubChem CID 63232149) has the molecular formula C10H5Cl3N2O2 and a molecular weight of 291.52 g/mol. Its IUPAC name is 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline.

Molecular Properties

Compound Name2,8-dichloro-3-(chloromethyl)-6-nitroquinoline
PubChem CID63232149
Molecular FormulaC10H5Cl3N2O2
Molecular Weight291.52 g/mol
Exact Mass289.94
IUPAC Name2,8-dichloro-3-(chloromethyl)-6-nitroquinoline
SMILESO=[N+]([O-])c1cc(Cl)c2nc(Cl)c(CCl)cc2c1
InChIInChI=1S/C10H5Cl3N2O2/c11-4-6-1-5-2-7(15(16)17)3-8(12)9(5)14-10(6)13/h1-3H,4H2
InChIKeyZYHAVBPOAWFTML-UHFFFAOYSA-N
XLogP4.19
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

8-chloro-N,3-diethyl-6-nitroquinolin-2-amine
CID 63232474
8-chloro-3-ethyl-6-nitro-N-propylquinolin-2-amine
CID 63525434
2-chloro-3-(chloromethyl)-5-nitropyridine
CID 172831789
8-chloro-3-methyl-6-nitro-N-propylquinolin-2-amine
CID 63232514
2-bromo-4-chloro-6-nitro-1,3-benzothiazole
CID 24728965
2-chloro-3-(3-chloropropyl)-6-nitroquinoline
CID 71399899
2,6-dichloro-3-[(2,6-dichloro-4-nitrophenoxy)methyl]pyridine
CID 106994564
3-tert-butyl-2-chloro-8-methyl-6-nitroquinoline
CID 63382509
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
1-chloro-3-nitronaphthalene
CID 13462997
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 55067144

Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline?
The IUPAC name of 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline (CID 63232149) is 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline.
What is the SMILES notation for 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline?
The canonical SMILES for 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline is O=[N+]([O-])c1cc(Cl)c2nc(Cl)c(CCl)cc2c1.
What is the InChIKey of 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline?
The InChIKey is ZYHAVBPOAWFTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3N2O2/c11-4-6-1-5-2-7(15(16)17)3-8(12)9(5)14-10(6)13/h1-3H,4H2.
What are the key properties of 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline?
2,8-dichloro-3-(chloromethyl)-6-nitroquinoline has a molecular weight of 291.52 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-3-(chloromethyl)-6-nitroquinoline is sourced from PubChem (CID 63232149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).