8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline

C15H17ClN2O2 — CID 63202485

IUPAC8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
SMILESCC(C)(C)C(Cl)Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)13(16)9-10-6-7-12(18(19)20)11-5-4-8-17-14(10)11/h4-8,13H,9H2,1-3H3
InChIKeyDQGFZMPIPXFWTH-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.34
Rot. Bonds3

About 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline

8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline (PubChem CID 63202485) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline.

Molecular Properties

Compound Name8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
PubChem CID63202485
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline
SMILESCC(C)(C)C(Cl)Cc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)13(16)9-10-6-7-12(18(19)20)11-5-4-8-17-14(10)11/h4-8,13H,9H2,1-3H3
InChIKeyDQGFZMPIPXFWTH-UHFFFAOYSA-N
XLogP4.34
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.34
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

N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
CID 63198005
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
8-(2-chloro-2-cyclopropylethyl)-5-nitroquinoline
CID 63352924
N-ethyl-1-(5-nitroquinolin-8-yl)pentan-2-amine
CID 63198504
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
5-(2-chlorobutyl)-8-nitroquinoline
CID 63202545
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141
8-(3-chloropentan-2-yl)-5-nitroquinoline
CID 63562340
1-methoxy-3-(5-nitroquinolin-8-yl)propan-2-one
CID 55163350
5-(2-chloro-2-cyclopropylethyl)-8-nitroquinoline
CID 55189970
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline?
The IUPAC name of 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline (CID 63202485) is 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline.
What is the SMILES notation for 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline?
The canonical SMILES for 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline is CC(C)(C)C(Cl)Cc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline?
The InChIKey is DQGFZMPIPXFWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,3)13(16)9-10-6-7-12(18(19)20)11-5-4-8-17-14(10)11/h4-8,13H,9H2,1-3H3.
What are the key properties of 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline?
8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline has a molecular weight of 292.77 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-3,3-dimethylbutyl)-5-nitroquinoline is sourced from PubChem (CID 63202485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).