5-(2-chlorobutyl)-8-nitroquinoline

C13H13ClN2O2 — CID 63202545

IUPAC5-(2-chlorobutyl)-8-nitroquinoline
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C13H13ClN2O2/c1-2-10(14)8-9-5-6-12(16(17)18)13-11(9)4-3-7-15-13/h3-7,10H,2,8H2,1H3
InChIKeyMAPVINCUTAVUAX-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.70
Rot. Bonds4

About 5-(2-chlorobutyl)-8-nitroquinoline

5-(2-chlorobutyl)-8-nitroquinoline (PubChem CID 63202545) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-(2-chlorobutyl)-8-nitroquinoline.

Molecular Properties

Compound Name5-(2-chlorobutyl)-8-nitroquinoline
PubChem CID63202545
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-(2-chlorobutyl)-8-nitroquinoline
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C13H13ClN2O2/c1-2-10(14)8-9-5-6-12(16(17)18)13-11(9)4-3-7-15-13/h3-7,10H,2,8H2,1H3
InChIKeyMAPVINCUTAVUAX-UHFFFAOYSA-N
XLogP3.70
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

5-(2-chloro-2-cyclopropylethyl)-8-nitroquinoline
CID 55189970
8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
CID 63202485
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
8-(3-chloropentan-2-yl)-5-nitroquinoline
CID 63562340
5-methylsulfanyl-8-nitroquinoline
CID 75480915
8-(2-chloro-2-cyclopropylethyl)-5-nitroquinoline
CID 63352924
N-methyl-2-(8-nitroquinolin-5-yl)pentan-3-amine
CID 63561738
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
N-ethyl-1-(5-nitroquinolin-8-yl)pentan-2-amine
CID 63198504
1-(2-chlorobutyl)-4-fluoro-2-nitrobenzene
CID 63203187
trifluoro-[(8-nitroquinolin-5-yl)oxymethyl]boranuide
CID 116525706

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorobutyl)-8-nitroquinoline?
The IUPAC name of 5-(2-chlorobutyl)-8-nitroquinoline (CID 63202545) is 5-(2-chlorobutyl)-8-nitroquinoline.
What is the SMILES notation for 5-(2-chlorobutyl)-8-nitroquinoline?
The canonical SMILES for 5-(2-chlorobutyl)-8-nitroquinoline is CCC(Cl)Cc1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 5-(2-chlorobutyl)-8-nitroquinoline?
The InChIKey is MAPVINCUTAVUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-10(14)8-9-5-6-12(16(17)18)13-11(9)4-3-7-15-13/h3-7,10H,2,8H2,1H3.
What are the key properties of 5-(2-chlorobutyl)-8-nitroquinoline?
5-(2-chlorobutyl)-8-nitroquinoline has a molecular weight of 264.71 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorobutyl)-8-nitroquinoline is sourced from PubChem (CID 63202545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).