(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

C12H14N4O3 — CID 6540273

IUPAC(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
SMILESNC[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1
InChIKeyMBZPCTWLFNYBND-QMMMGPOBSA-N
MW262.27 g/mol
LogP0.87
Rot. Bonds5

About (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol (PubChem CID 6540273) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
PubChem CID6540273
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
SMILESNC[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1
InChIKeyMBZPCTWLFNYBND-QMMMGPOBSA-N
XLogP0.87
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
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 (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol (CID 6540273) is (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol is NC[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The InChIKey is MBZPCTWLFNYBND-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1.
What are the key properties of (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol has a molecular weight of 262.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol is sourced from PubChem (CID 6540273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).