2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol

C15H22N2O4 — CID 57395456

IUPAC2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol
SMILESCCO[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H22N2O4/c1-4-21-13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyXMRMIAPAXFNFBM-KBPBESRZSA-N
MW294.35 g/mol
LogP2.88
Rot. Bonds5

About 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol

2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol (PubChem CID 57395456) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol
PubChem CID57395456
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol
SMILESCCO[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H22N2O4/c1-4-21-13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyXMRMIAPAXFNFBM-KBPBESRZSA-N
XLogP2.88
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol with MolForge

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Related Compounds

2-(4-ethylsulfonyl-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl)-2-methylpropan-1-ol
CID 23499227
actinium;2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]ethanol
CID 23518760
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
4-nitro-2-(8-propoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17241010
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
N-(2-methyl-6-nitro-1,2,3,4-tetrahydroquinolin-4-yl)formamide
CID 3474586
2-(5-nitro-2,3-dihydro-1H-indol-2-yl)propan-1-ol
CID 70828178
4-acetamido-N-[2-methyl-2-(8-nitro-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinolin-4-yl)propyl]benzamide
CID 153291605
1-O-tert-butyl 3-O-ethyl (1S)-7-nitro-1,2,3,4-tetrahydroisoquinoline-1,3-dicarboxylate
CID 54166996
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
8-nitro-4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 102393318
ethyl (1S,2R,10S,11S,12S)-10-(4-nitrophenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylate
CID 124826487

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol (CID 57395456) is 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol is CCO[C@H]1C[C@@H](C(C)(C)CO)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol?
The InChIKey is XMRMIAPAXFNFBM-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-21-13-8-14(15(2,3)9-18)16-12-6-5-10(17(19)20)7-11(12)13/h5-7,13-14,16,18H,4,8-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol?
2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-ethoxy-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 57395456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).