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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Related Compounds

3-(2-aminoethyl)-6-chloro-1,3-dihydroindol-2-one
CID 63555127
6-chloro-3-[(4-methylphenyl)methyl]-1,3-dihydroindol-2-one
CID 154718795
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519
(3R)-6-chloro-2-oxo-1,3-dihydroindole-3-carbaldehyde
CID 98093390
(3S)-6-chloro-3-[(3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 51971626
8-chloro-3-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 23354292
3-[2-aminoethyl(methyl)amino]-6-chloro-1,3-dihydroindol-2-one
CID 82237705
5,7-dichloro-3-(3,3-dimethylbutyl)-1,3-dihydroindol-2-one
CID 106986700
6-chloro-3-(2-methylpropylamino)-1,3-dihydroindol-2-one
CID 82236806
7-chloro-4-ethyl-3,4-dihydro-1H-quinolin-2-one
CID 105463693
3-(2-aminoethyl)-6-fluoro-1,3-dihydroindol-2-one;hydrochloride
CID 118162198
5-tert-butyl-3-propyl-1,3-dihydroindol-2-one
CID 106986527

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).