3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one

C18H17N3O5 — CID 25056943

IUPAC3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one
SMILESO=c1c(O)c(-c2ccc(NCCCO)c([N+](=O)[O-])c2)[nH]c2ccccc12
InChIInChI=1S/C18H17N3O5/c22-9-3-8-19-14-7-6-11(10-15(14)21(25)26)16-18(24)17(23)12-4-1-2-5-13(12)20-16/h1-2,4-7,10,19,22,24H,3,8-9H2,(H,20,23)
InChIKeyYJEYHDUVTZTNBD-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.60
Rot. Bonds6

About 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one

3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one (PubChem CID 25056943) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one
PubChem CID25056943
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one
SMILESO=c1c(O)c(-c2ccc(NCCCO)c([N+](=O)[O-])c2)[nH]c2ccccc12
InChIInChI=1S/C18H17N3O5/c22-9-3-8-19-14-7-6-11(10-15(14)21(25)26)16-18(24)17(23)12-4-1-2-5-13(12)20-16/h1-2,4-7,10,19,22,24H,3,8-9H2,(H,20,23)
InChIKeyYJEYHDUVTZTNBD-UHFFFAOYSA-N
XLogP2.60
TPSA128.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one?
The IUPAC name of 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one (CID 25056943) is 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one?
The canonical SMILES for 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one is O=c1c(O)c(-c2ccc(NCCCO)c([N+](=O)[O-])c2)[nH]c2ccccc12.
What is the InChIKey of 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one?
The InChIKey is YJEYHDUVTZTNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-9-3-8-19-14-7-6-11(10-15(14)21(25)26)16-18(24)17(23)12-4-1-2-5-13(12)20-16/h1-2,4-7,10,19,22,24H,3,8-9H2,(H,20,23).
What are the key properties of 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one?
3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one has a molecular weight of 355.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[4-(3-hydroxypropylamino)-3-nitrophenyl]-1H-quinolin-4-one is sourced from PubChem (CID 25056943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).