5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one

C12H13ClN2O3 — CID 162413212

IUPAC5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC[N+](=O)[O-])c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O3/c1-12(5-6-15(17)18)9-7-8(13)3-4-10(9)14(2)11(12)16/h3-4,7H,5-6H2,1-2H3
InChIKeyNGFUBXKBWGIGFF-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.24
Rot. Bonds3

About 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one

5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one (PubChem CID 162413212) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one
PubChem CID162413212
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one
SMILESCN1C(=O)C(C)(CC[N+](=O)[O-])c2cc(Cl)ccc21
InChIInChI=1S/C12H13ClN2O3/c1-12(5-6-15(17)18)9-7-8(13)3-4-10(9)14(2)11(12)16/h3-4,7H,5-6H2,1-2H3
InChIKeyNGFUBXKBWGIGFF-UHFFFAOYSA-N
XLogP2.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.24
H-Bond Donors ≤ 50
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 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one?
The IUPAC name of 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one (CID 162413212) is 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one.
What is the SMILES notation for 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one?
The canonical SMILES for 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one is CN1C(=O)C(C)(CC[N+](=O)[O-])c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one?
The InChIKey is NGFUBXKBWGIGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-12(5-6-15(17)18)9-7-8(13)3-4-10(9)14(2)11(12)16/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one?
5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one has a molecular weight of 268.70 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-3-(2-nitroethyl)indol-2-one is sourced from PubChem (CID 162413212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).