5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one

C13H15BrN2O3 — CID 132558013

IUPAC5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)C(C)(C[N+](=O)[O-])c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-8(2)16-11-5-4-9(14)6-10(11)13(3,12(16)17)7-15(18)19/h4-6,8H,7H2,1-3H3
InChIKeyXZUKRYGJCBZJLA-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.74
Rot. Bonds3

About 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one

5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one (PubChem CID 132558013) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one.

Molecular Properties

Compound Name5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one
PubChem CID132558013
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)C(C)(C[N+](=O)[O-])c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-8(2)16-11-5-4-9(14)6-10(11)13(3,12(16)17)7-15(18)19/h4-6,8H,7H2,1-3H3
InChIKeyXZUKRYGJCBZJLA-UHFFFAOYSA-N
XLogP2.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.74
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-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one?
The IUPAC name of 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one (CID 132558013) is 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one.
What is the SMILES notation for 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one?
The canonical SMILES for 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one is CC(C)N1C(=O)C(C)(C[N+](=O)[O-])c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one?
The InChIKey is XZUKRYGJCBZJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8(2)16-11-5-4-9(14)6-10(11)13(3,12(16)17)7-15(18)19/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one?
5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one has a molecular weight of 327.18 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-3-(nitromethyl)-1-propan-2-ylindol-2-one is sourced from PubChem (CID 132558013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).