(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline

C16H16N2O2 — CID 102344655

IUPAC(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline
SMILESCc1ccc([C@H]2Nc3ccccc3C[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-11-6-8-12(9-7-11)16-15(18(19)20)10-13-4-2-3-5-14(13)17-16/h2-9,15-17H,10H2,1H3/t15-,16+/m0/s1
InChIKeyDVIWPCIRUCFMEZ-JKSUJKDBSA-N
MW268.32 g/mol
LogP3.35
Rot. Bonds2

About (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline

(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline (PubChem CID 102344655) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline
PubChem CID102344655
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline
SMILESCc1ccc([C@H]2Nc3ccccc3C[C@@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-11-6-8-12(9-7-11)16-15(18(19)20)10-13-4-2-3-5-14(13)17-16/h2-9,15-17H,10H2,1H3/t15-,16+/m0/s1
InChIKeyDVIWPCIRUCFMEZ-JKSUJKDBSA-N
XLogP3.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2,3-dihydro-1H-indol-2-yl)propan-2-ol
CID 14668660
N-[(2S,3S)-2-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinolin-3-yl]-4-methylbenzenesulfonamide
CID 102127684
2,3-dihydro-1H-indol-2-yl-(4-methylphenyl)methanol
CID 3825939
(2R,3S)-3-ethyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 70994764
(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
CID 71606514
2-(4-methylphenyl)-1,2,2a,3,4,5-hexahydrobenzo[cd]indole
CID 101001721
6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
CID 54446205
(2R,3S)-2-phenyl-3-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 122219659
(2S)-2-[(2S)-2,3-dihydro-1H-indol-2-yl]-2,3-dihydro-1H-indole
CID 139181598
3-butyl-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 141481871
[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone
CID 162405889
(2R)-2-methyl-2,3-dihydro-1H-indole;hydrochloride
CID 155819591

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline?
The IUPAC name of (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline (CID 102344655) is (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline is Cc1ccc([C@H]2Nc3ccccc3C[C@@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline?
The InChIKey is DVIWPCIRUCFMEZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-11-6-8-12(9-7-11)16-15(18(19)20)10-13-4-2-3-5-14(13)17-16/h2-9,15-17H,10H2,1H3/t15-,16+/m0/s1.
What are the key properties of (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline?
(2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline has a molecular weight of 268.32 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-methylphenyl)-3-nitro-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 102344655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).