3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one

C15H20N2O3 — CID 106986908

IUPAC3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
SMILESCCCCC(CC)C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H20N2O3/c1-3-5-6-10(4-2)14-12-9-11(17(19)20)7-8-13(12)16-15(14)18/h7-10,14H,3-6H2,1-2H3,(H,16,18)
InChIKeyVYLITFVNDRGQFD-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.85
Rot. Bonds6

About 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one

3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one (PubChem CID 106986908) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
PubChem CID106986908
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
SMILESCCCCC(CC)C1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H20N2O3/c1-3-5-6-10(4-2)14-12-9-11(17(19)20)7-8-13(12)16-15(14)18/h7-10,14H,3-6H2,1-2H3,(H,16,18)
InChIKeyVYLITFVNDRGQFD-UHFFFAOYSA-N
XLogP3.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
3-hydroxy-5-nitro-1,3-dihydroindol-2-one
CID 61361847
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
3-(2-methylpentan-3-yl)-5-nitro-2,3-dihydro-1H-indole
CID 106986014
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
CID 22623059
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
3-amino-6-(2-ethylhexoxy)-1,3-dihydroindol-2-one
CID 63369732
1-hexan-2-yl-4-nitrobenzene
CID 57119541
4-acetyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 121221418
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682

Frequently Asked Questions

What is the IUPAC name of 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one?
The IUPAC name of 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one (CID 106986908) is 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one is CCCCC(CC)C1C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one?
The InChIKey is VYLITFVNDRGQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-5-6-10(4-2)14-12-9-11(17(19)20)7-8-13(12)16-15(14)18/h7-10,14H,3-6H2,1-2H3,(H,16,18).
What are the key properties of 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one?
3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 276.34 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 106986908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).