3-heptyl-5-nitro-1,3-dihydroindol-2-one

C15H20N2O3 — CID 106987083

IUPAC3-heptyl-5-nitro-1,3-dihydroindol-2-one
SMILESCCCCCCCC1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H20N2O3/c1-2-3-4-5-6-7-12-13-10-11(17(19)20)8-9-14(13)16-15(12)18/h8-10,12H,2-7H2,1H3,(H,16,18)
InChIKeyKADZAIYXMMEHKM-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.99
Rot. Bonds7

About 3-heptyl-5-nitro-1,3-dihydroindol-2-one

3-heptyl-5-nitro-1,3-dihydroindol-2-one (PubChem CID 106987083) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-heptyl-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-heptyl-5-nitro-1,3-dihydroindol-2-one
PubChem CID106987083
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-heptyl-5-nitro-1,3-dihydroindol-2-one
SMILESCCCCCCCC1C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H20N2O3/c1-2-3-4-5-6-7-12-13-10-11(17(19)20)8-9-14(13)16-15(12)18/h8-10,12H,2-7H2,1H3,(H,16,18)
InChIKeyKADZAIYXMMEHKM-UHFFFAOYSA-N
XLogP3.99
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

5-bromo-3-nonyl-1,3-dihydroindol-2-one
CID 106987050
5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
3-heptan-3-yl-5-nitro-1,3-dihydroindol-2-one
CID 106986908
3-hexyl-1,3-dihydroindol-2-one
CID 106986515
5-(difluoromethoxy)-3-heptyl-1,3-dihydroindol-2-one
CID 106987093
3-butyl-5-methoxy-1,3-dihydroindol-2-one
CID 103846259
3-hydroxy-5-nitro-1,3-dihydroindol-2-one
CID 61361847
5-tert-butyl-3-propyl-1,3-dihydroindol-2-one
CID 106986527
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
2-butyl-6-nitro-2,3-dihydro-1H-indole
CID 151493892

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-5-nitro-1,3-dihydroindol-2-one?
The IUPAC name of 3-heptyl-5-nitro-1,3-dihydroindol-2-one (CID 106987083) is 3-heptyl-5-nitro-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-heptyl-5-nitro-1,3-dihydroindol-2-one?
The canonical SMILES for 3-heptyl-5-nitro-1,3-dihydroindol-2-one is CCCCCCCC1C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-heptyl-5-nitro-1,3-dihydroindol-2-one?
The InChIKey is KADZAIYXMMEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-4-5-6-7-12-13-10-11(17(19)20)8-9-14(13)16-15(12)18/h8-10,12H,2-7H2,1H3,(H,16,18).
What are the key properties of 3-heptyl-5-nitro-1,3-dihydroindol-2-one?
3-heptyl-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 276.34 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 106987083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).