6-(5-nitroindol-1-yl)hexan-2-one

C14H16N2O3 — CID 62023942

IUPAC6-(5-nitroindol-1-yl)hexan-2-one
SMILESCC(=O)CCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O3/c1-11(17)4-2-3-8-15-9-7-12-10-13(16(18)19)5-6-14(12)15/h5-7,9-10H,2-4,8H2,1H3
InChIKeyJQOKCDFFRNWUFM-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.31
Rot. Bonds6

About 6-(5-nitroindol-1-yl)hexan-2-one

6-(5-nitroindol-1-yl)hexan-2-one (PubChem CID 62023942) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 6-(5-nitroindol-1-yl)hexan-2-one.

Molecular Properties

Compound Name6-(5-nitroindol-1-yl)hexan-2-one
PubChem CID62023942
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name6-(5-nitroindol-1-yl)hexan-2-one
SMILESCC(=O)CCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H16N2O3/c1-11(17)4-2-3-8-15-9-7-12-10-13(16(18)19)5-6-14(12)15/h5-7,9-10H,2-4,8H2,1H3
InChIKeyJQOKCDFFRNWUFM-UHFFFAOYSA-N
XLogP3.31
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-nitroindol-1-yl)pentanoic acid
CID 21202644
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
6-(5-chloroindol-1-yl)hexan-2-one
CID 63879725
1-(4-azidobutyl)-5-nitroindole
CID 123221033
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
1-(4-oxopentyl)indole-5-carbonitrile
CID 107919956
1-(2-butoxyethyl)-5-nitroindole
CID 116619151

Frequently Asked Questions

What is the IUPAC name of 6-(5-nitroindol-1-yl)hexan-2-one?
The IUPAC name of 6-(5-nitroindol-1-yl)hexan-2-one (CID 62023942) is 6-(5-nitroindol-1-yl)hexan-2-one.
What is the SMILES notation for 6-(5-nitroindol-1-yl)hexan-2-one?
The canonical SMILES for 6-(5-nitroindol-1-yl)hexan-2-one is CC(=O)CCCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 6-(5-nitroindol-1-yl)hexan-2-one?
The InChIKey is JQOKCDFFRNWUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-11(17)4-2-3-8-15-9-7-12-10-13(16(18)19)5-6-14(12)15/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of 6-(5-nitroindol-1-yl)hexan-2-one?
6-(5-nitroindol-1-yl)hexan-2-one has a molecular weight of 260.29 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-nitroindol-1-yl)hexan-2-one is sourced from PubChem (CID 62023942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).