5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol

C14H17N3O3 — CID 106128996

IUPAC5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
SMILESCC(O)CCCNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C14H17N3O3/c1-10(18)5-4-8-15-14-11-6-2-3-7-12(11)16-9-13(14)17(19)20/h2-3,6-7,9-10,18H,4-5,8H2,1H3,(H,15,16)
InChIKeyWIOUSNFSPHSRTI-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.72
Rot. Bonds6

About 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol

5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol (PubChem CID 106128996) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol.

Molecular Properties

Compound Name5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
PubChem CID106128996
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
SMILESCC(O)CCCNc1c([N+](=O)[O-])cnc2ccccc12
InChIInChI=1S/C14H17N3O3/c1-10(18)5-4-8-15-14-11-6-2-3-7-12(11)16-9-13(14)17(19)20/h2-3,6-7,9-10,18H,4-5,8H2,1H3,(H,15,16)
InChIKeyWIOUSNFSPHSRTI-UHFFFAOYSA-N
XLogP2.72
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol?
The IUPAC name of 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol (CID 106128996) is 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol.
What is the SMILES notation for 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol?
The canonical SMILES for 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol is CC(O)CCCNc1c([N+](=O)[O-])cnc2ccccc12.
What is the InChIKey of 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol?
The InChIKey is WIOUSNFSPHSRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(18)5-4-8-15-14-11-6-2-3-7-12(11)16-9-13(14)17(19)20/h2-3,6-7,9-10,18H,4-5,8H2,1H3,(H,15,16).
What are the key properties of 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol?
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol has a molecular weight of 275.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol is sourced from PubChem (CID 106128996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).