2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline

C12H10ClFN2O2 — CID 63231932

IUPAC2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline
SMILESCC(C)c1cc2c([N+](=O)[O-])ccc(F)c2nc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-6(2)7-5-8-10(16(17)18)4-3-9(14)11(8)15-12(7)13/h3-6H,1-2H3
InChIKeyDVRNSNHGMBGFAP-UHFFFAOYSA-N
MW268.67 g/mol
LogP4.06
Rot. Bonds2

About 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline

2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline (PubChem CID 63231932) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.67 g/mol. Its IUPAC name is 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline.

Molecular Properties

Compound Name2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline
PubChem CID63231932
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.67 g/mol
Exact Mass268.04
IUPAC Name2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline
SMILESCC(C)c1cc2c([N+](=O)[O-])ccc(F)c2nc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-6(2)7-5-8-10(16(17)18)4-3-9(14)11(8)15-12(7)13/h3-6H,1-2H3
InChIKeyDVRNSNHGMBGFAP-UHFFFAOYSA-N
XLogP4.06
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
8-fluoro-5-nitro-N,3-dipropylquinolin-2-amine
CID 63524176
5,8-dibromo-2-chloro-3-propan-2-ylquinoline
CID 63530368
2-chloro-5,6,7-trifluoro-3-propan-2-ylquinoline
CID 63231799
3-tert-butyl-2-chloro-5,8-difluoroquinoline
CID 63382310
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate
CID 88604718
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
[2-(2,4-dichlorophenoxy)-6-fluoro-3-nitrophenyl]-trimethylsilane
CID 10738140

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline?
The IUPAC name of 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline (CID 63231932) is 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline.
What is the SMILES notation for 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline?
The canonical SMILES for 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline is CC(C)c1cc2c([N+](=O)[O-])ccc(F)c2nc1Cl.
What is the InChIKey of 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline?
The InChIKey is DVRNSNHGMBGFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-6(2)7-5-8-10(16(17)18)4-3-9(14)11(8)15-12(7)13/h3-6H,1-2H3.
What are the key properties of 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline?
2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline has a molecular weight of 268.67 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline is sourced from PubChem (CID 63231932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).