1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol

C16H19ClN4O3 — CID 23081517

IUPAC1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
SMILESCC(O)(CN1CCCc2ccccc21)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C16H19ClN4O3/c1-16(22,11-20-9-14(21(23)24)18-15(20)17)10-19-8-4-6-12-5-2-3-7-13(12)19/h2-3,5,7,9,22H,4,6,8,10-11H2,1H3
InChIKeyYRJPHIYOTUHHIN-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.65
Rot. Bonds5

About 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol

1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol (PubChem CID 23081517) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
PubChem CID23081517
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol
SMILESCC(O)(CN1CCCc2ccccc21)Cn1cc([N+](=O)[O-])nc1Cl
InChIInChI=1S/C16H19ClN4O3/c1-16(22,11-20-9-14(21(23)24)18-15(20)17)10-19-8-4-6-12-5-2-3-7-13(12)19/h2-3,5,7,9,22H,4,6,8,10-11H2,1H3
InChIKeyYRJPHIYOTUHHIN-UHFFFAOYSA-N
XLogP2.65
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol (CID 23081517) is 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol is CC(O)(CN1CCCc2ccccc21)Cn1cc([N+](=O)[O-])nc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol?
The InChIKey is YRJPHIYOTUHHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-16(22,11-20-9-14(21(23)24)18-15(20)17)10-19-8-4-6-12-5-2-3-7-13(12)19/h2-3,5,7,9,22H,4,6,8,10-11H2,1H3.
What are the key properties of 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol?
1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol has a molecular weight of 350.81 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitroimidazol-1-yl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 23081517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).