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

C12H13N3O3 — CID 2729720

IUPAC1-[(5-nitroquinolin-8-yl)amino]propan-2-ol
SMILESCC(O)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H13N3O3/c1-8(16)7-14-10-4-5-11(15(17)18)9-3-2-6-13-12(9)10/h2-6,8,14,16H,7H2,1H3
InChIKeyVWUXWRWIZJOJRF-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.94
Rot. Bonds4

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

1-[(5-nitroquinolin-8-yl)amino]propan-2-ol (PubChem CID 2729720) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(5-nitroquinolin-8-yl)amino]propan-2-ol
PubChem CID2729720
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[(5-nitroquinolin-8-yl)amino]propan-2-ol
SMILESCC(O)CNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C12H13N3O3/c1-8(16)7-14-10-4-5-11(15(17)18)9-3-2-6-13-12(9)10/h2-6,8,14,16H,7H2,1H3
InChIKeyVWUXWRWIZJOJRF-UHFFFAOYSA-N
XLogP1.94
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The IUPAC name of 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol (CID 2729720) is 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol is CC(O)CNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
The InChIKey is VWUXWRWIZJOJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(16)7-14-10-4-5-11(15(17)18)9-3-2-6-13-12(9)10/h2-6,8,14,16H,7H2,1H3.
What are the key properties of 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol?
1-[(5-nitroquinolin-8-yl)amino]propan-2-ol has a molecular weight of 247.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitroquinolin-8-yl)amino]propan-2-ol is sourced from PubChem (CID 2729720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).