2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline

C20H20N2O4 — CID 2182124

IUPAC2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline
SMILESCc1ccc2cccc(OCCCCOc3ccccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H20N2O4/c1-15-11-12-16-7-6-10-19(20(16)21-15)26-14-5-4-13-25-18-9-3-2-8-17(18)22(23)24/h2-3,6-12H,4-5,13-14H2,1H3
InChIKeyXJXFMBHBVDVZTN-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.69
Rot. Bonds8

About 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline

2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline (PubChem CID 2182124) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline.

Molecular Properties

Compound Name2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline
PubChem CID2182124
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline
SMILESCc1ccc2cccc(OCCCCOc3ccccc3[N+](=O)[O-])c2n1
InChIInChI=1S/C20H20N2O4/c1-15-11-12-16-7-6-10-19(20(16)21-15)26-14-5-4-13-25-18-9-3-2-8-17(18)22(23)24/h2-3,6-12H,4-5,13-14H2,1H3
InChIKeyXJXFMBHBVDVZTN-UHFFFAOYSA-N
XLogP4.69
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2,6-dimethoxy-3-nitrophenyl)methoxy]-2-methylquinoline
CID 10784308
2-methyl-8-pent-4-ynoxyquinoline
CID 75395956
methyl 2-[4-(2-methylquinolin-8-yl)oxybutoxy]benzoate
CID 2183287
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
8-[4-(2,6-dimethylphenoxy)butoxy]-2-methylquinoline;oxalic acid
CID 2934693
1-[2-[2-(2-methylquinolin-8-yl)oxyethoxy]phenyl]ethanone
CID 2994272
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
8-[2-[2-(2-fluorophenoxy)ethoxy]ethoxy]-2-methylquinoline
CID 2184547
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline?
The IUPAC name of 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline (CID 2182124) is 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline.
What is the SMILES notation for 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline?
The canonical SMILES for 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline is Cc1ccc2cccc(OCCCCOc3ccccc3[N+](=O)[O-])c2n1.
What is the InChIKey of 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline?
The InChIKey is XJXFMBHBVDVZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-15-11-12-16-7-6-10-19(20(16)21-15)26-14-5-4-13-25-18-9-3-2-8-17(18)22(23)24/h2-3,6-12H,4-5,13-14H2,1H3.
What are the key properties of 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline?
2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline has a molecular weight of 352.39 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline is sourced from PubChem (CID 2182124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).