4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline

C18H16N2O3 — CID 101225566

IUPAC4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline
SMILESC[C@H](COc1ccc([N+](=O)[O-])cc1)c1ccnc2ccccc12
InChIInChI=1S/C18H16N2O3/c1-13(12-23-15-8-6-14(7-9-15)20(21)22)16-10-11-19-18-5-3-2-4-17(16)18/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyRNWPHAHUTVMVDG-CYBMUJFWSA-N
MW308.34 g/mol
LogP4.33
Rot. Bonds5

About 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline

4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline (PubChem CID 101225566) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline.

Molecular Properties

Compound Name4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline
PubChem CID101225566
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline
SMILESC[C@H](COc1ccc([N+](=O)[O-])cc1)c1ccnc2ccccc12
InChIInChI=1S/C18H16N2O3/c1-13(12-23-15-8-6-14(7-9-15)20(21)22)16-10-11-19-18-5-3-2-4-17(16)18/h2-11,13H,12H2,1H3/t13-/m1/s1
InChIKeyRNWPHAHUTVMVDG-CYBMUJFWSA-N
XLogP4.33
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]quinoline
CID 101225563
4-[1-(4-methoxyphenoxy)propan-2-yl]quinoline
CID 100926215
1-(4-nitrophenyl)-2-quinolin-4-ylethanol
CID 117066360
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
CID 160608048
CID 160608048
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
(2S)-4-methyl-1-(4-nitrophenoxy)pentan-2-ol
CID 139311755
2-quinolin-4-ylpropanal
CID 54154941
1-quinolin-4-ylethanamine;dihydrochloride
CID 69169049
2-[3-(4-nitrophenoxy)propylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 60529276
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
1-(N-methylanilino)-3-(4-nitrophenoxy)propan-2-ol
CID 5000056

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline?
The IUPAC name of 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline (CID 101225566) is 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline.
What is the SMILES notation for 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline?
The canonical SMILES for 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline is C[C@H](COc1ccc([N+](=O)[O-])cc1)c1ccnc2ccccc12.
What is the InChIKey of 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline?
The InChIKey is RNWPHAHUTVMVDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13(12-23-15-8-6-14(7-9-15)20(21)22)16-10-11-19-18-5-3-2-4-17(16)18/h2-11,13H,12H2,1H3/t13-/m1/s1.
What are the key properties of 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline?
4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline has a molecular weight of 308.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(4-nitrophenoxy)propan-2-yl]quinoline is sourced from PubChem (CID 101225566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).