2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one

C16H14N2O4S — CID 146464471

IUPAC2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one
SMILESO=c1c2cc(SCCCO)ccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H14N2O4S/c19-6-1-7-23-11-3-5-15-13(9-11)16(20)12-8-10(18(21)22)2-4-14(12)17-15/h2-5,8-9,19H,1,6-7H2,(H,17,20)
InChIKeyGZOOYIJGDMXLTA-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.06
Rot. Bonds5

About 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one

2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one (PubChem CID 146464471) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one.

Molecular Properties

Compound Name2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one
PubChem CID146464471
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one
SMILESO=c1c2cc(SCCCO)ccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H14N2O4S/c19-6-1-7-23-11-3-5-15-13(9-11)16(20)12-8-10(18(21)22)2-4-14(12)17-15/h2-5,8-9,19H,1,6-7H2,(H,17,20)
InChIKeyGZOOYIJGDMXLTA-UHFFFAOYSA-N
XLogP3.06
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.06
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-nitro-10H-acridin-9-one;sulfuryl dichloride
CID 159861980
9-nitro-3,6-dihydro-2H-[1,4]dioxino[2,3-b]acridin-11-one
CID 11695086
2-methyl-6-nitro-10H-acridin-9-one
CID 154179171
7-nitro-2,3,4,10-tetrahydro-1H-acridin-9-one
CID 6324703
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
2-nitro-7-phenylmethoxy-10H-acridin-9-one
CID 66572851
7-nitro-9-oxo-10H-acridine-4-carboxylic acid
CID 542089
6-nitro-9H-carbazol-3-amine
CID 175861785
3-methyl-6-nitro-9H-carbazole
CID 58160212
2-[bis(2-hydroxyethyl)amino]sulfanyl-10-methyl-7-nitroacridin-9-one
CID 155023472
3-(6-nitroquinolin-2-yl)sulfanylpropan-1-ol
CID 66112713
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one?
The IUPAC name of 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one (CID 146464471) is 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one.
What is the SMILES notation for 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one?
The canonical SMILES for 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one is O=c1c2cc(SCCCO)ccc2[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one?
The InChIKey is GZOOYIJGDMXLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-6-1-7-23-11-3-5-15-13(9-11)16(20)12-8-10(18(21)22)2-4-14(12)17-15/h2-5,8-9,19H,1,6-7H2,(H,17,20).
What are the key properties of 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one?
2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one has a molecular weight of 330.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylsulfanyl)-7-nitro-10H-acridin-9-one is sourced from PubChem (CID 146464471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).