2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol

C12H13N3O4 — CID 65314483

IUPAC2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(NC(CO)CO)c2ncccc12
InChIInChI=1S/C12H13N3O4/c16-6-8(7-17)14-10-3-4-11(15(18)19)9-2-1-5-13-12(9)10/h1-5,8,14,16-17H,6-7H2
InChIKeyLMZUGZRGYGDLKV-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.91
Rot. Bonds5

About 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol

2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol (PubChem CID 65314483) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
PubChem CID65314483
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(NC(CO)CO)c2ncccc12
InChIInChI=1S/C12H13N3O4/c16-6-8(7-17)14-10-3-4-11(15(18)19)9-2-1-5-13-12(9)10/h1-5,8,14,16-17H,6-7H2
InChIKeyLMZUGZRGYGDLKV-UHFFFAOYSA-N
XLogP0.91
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.91
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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Related Compounds

N-(dicyclopropylmethyl)-5-nitroquinolin-8-amine
CID 60723743
3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide
CID 106346065
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
CID 115637728
1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3349985
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
N-(2-methylsulfanylpropyl)-5-nitroquinolin-8-amine
CID 115886152
N,2-dimethyl-N'-(5-nitroquinolin-8-yl)propane-1,3-diamine
CID 115302966
1-N-(5-nitroquinolin-8-yl)butane-1,2-diamine
CID 63731820
2-[(5-nitroquinolin-8-yl)amino]-N-pyridin-2-ylacetamide
CID 133443534
2-[(8-nitroquinolin-4-yl)amino]butan-1-ol
CID 83061011

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol (CID 65314483) is 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol is O=[N+]([O-])c1ccc(NC(CO)CO)c2ncccc12.
What is the InChIKey of 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol?
The InChIKey is LMZUGZRGYGDLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-6-8(7-17)14-10-3-4-11(15(18)19)9-2-1-5-13-12(9)10/h1-5,8,14,16-17H,6-7H2.
What are the key properties of 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol?
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol has a molecular weight of 263.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol is sourced from PubChem (CID 65314483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).