6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one

C15H19ClN2O3 — CID 123188323

IUPAC6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one
SMILESCC(C)(CCC1C(=O)Nc2cc(Cl)ccc21)CC[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-15(2,7-8-18(20)21)6-5-12-11-4-3-10(16)9-13(11)17-14(12)19/h3-4,9,12H,5-8H2,1-2H3,(H,17,19)
InChIKeyOJNKUKKODCZKJT-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.85
Rot. Bonds6

About 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one

6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one (PubChem CID 123188323) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one
PubChem CID123188323
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one
SMILESCC(C)(CCC1C(=O)Nc2cc(Cl)ccc21)CC[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-15(2,7-8-18(20)21)6-5-12-11-4-3-10(16)9-13(11)17-14(12)19/h3-4,9,12H,5-8H2,1-2H3,(H,17,19)
InChIKeyOJNKUKKODCZKJT-UHFFFAOYSA-N
XLogP3.85
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one (CID 123188323) is 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one is CC(C)(CCC1C(=O)Nc2cc(Cl)ccc21)CC[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one?
The InChIKey is OJNKUKKODCZKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(2,7-8-18(20)21)6-5-12-11-4-3-10(16)9-13(11)17-14(12)19/h3-4,9,12H,5-8H2,1-2H3,(H,17,19).
What are the key properties of 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one?
6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one has a molecular weight of 310.78 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 6-chloro-3-(3,3-dimethyl-5-nitropentyl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 123188323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).