6-nitro-3-pentanoyl-1H-quinolin-4-one

C14H14N2O4 — CID 44560519

IUPAC6-nitro-3-pentanoyl-1H-quinolin-4-one
SMILESCCCCC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H14N2O4/c1-2-3-4-13(17)11-8-15-12-6-5-9(16(19)20)7-10(12)14(11)18/h5-8H,2-4H2,1H3,(H,15,18)
InChIKeyYXRLNMCISJMVMK-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.81
Rot. Bonds5

About 6-nitro-3-pentanoyl-1H-quinolin-4-one

6-nitro-3-pentanoyl-1H-quinolin-4-one (PubChem CID 44560519) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-nitro-3-pentanoyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-nitro-3-pentanoyl-1H-quinolin-4-one
PubChem CID44560519
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name6-nitro-3-pentanoyl-1H-quinolin-4-one
SMILESCCCCC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C14H14N2O4/c1-2-3-4-13(17)11-8-15-12-6-5-9(16(19)20)7-10(12)14(11)18/h5-8H,2-4H2,1H3,(H,15,18)
InChIKeyYXRLNMCISJMVMK-UHFFFAOYSA-N
XLogP2.81
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-ethyl-3-heptanoyl-1H-quinolin-4-one
CID 44561074
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
(6-nitro-4-oxo-1H-quinolin-3-yl) hydrogen carbonate
CID 70515512
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
CID 119220047
1-(5-chloro-1H-indol-3-yl)octan-1-one
CID 63878518
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-pentanoyl-1H-quinolin-4-one?
The IUPAC name of 6-nitro-3-pentanoyl-1H-quinolin-4-one (CID 44560519) is 6-nitro-3-pentanoyl-1H-quinolin-4-one.
What is the SMILES notation for 6-nitro-3-pentanoyl-1H-quinolin-4-one?
The canonical SMILES for 6-nitro-3-pentanoyl-1H-quinolin-4-one is CCCCC(=O)c1c[nH]c2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 6-nitro-3-pentanoyl-1H-quinolin-4-one?
The InChIKey is YXRLNMCISJMVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-3-4-13(17)11-8-15-12-6-5-9(16(19)20)7-10(12)14(11)18/h5-8H,2-4H2,1H3,(H,15,18).
What are the key properties of 6-nitro-3-pentanoyl-1H-quinolin-4-one?
6-nitro-3-pentanoyl-1H-quinolin-4-one has a molecular weight of 274.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-pentanoyl-1H-quinolin-4-one is sourced from PubChem (CID 44560519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).