4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde

C19H17BrN2O3 — CID 162232983

IUPAC4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde
SMILESCN1Cc2c(Br)cccc2C1=O.CN1Cc2c(C=O)cccc2C1=O
InChIInChI=1S/C10H9NO2.C9H8BrNO/c1-11-5-9-7(6-12)3-2-4-8(9)10(11)13;1-11-5-7-6(9(11)12)3-2-4-8(7)10/h2-4,6H,5H2,1H3;2-4H,5H2,1H3
InChIKeyZVRJLLQUTDOLTI-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.12
Rot. Bonds1

About 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde

4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde (PubChem CID 162232983) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde.

Molecular Properties

Compound Name4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde
PubChem CID162232983
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde
SMILESCN1Cc2c(Br)cccc2C1=O.CN1Cc2c(C=O)cccc2C1=O
InChIInChI=1S/C10H9NO2.C9H8BrNO/c1-11-5-9-7(6-12)3-2-4-8(9)10(11)13;1-11-5-7-6(9(11)12)3-2-4-8(7)10/h2-4,6H,5H2,1H3;2-4H,5H2,1H3
InChIKeyZVRJLLQUTDOLTI-UHFFFAOYSA-N
XLogP3.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
The IUPAC name of 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde (CID 162232983) is 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde.
What is the SMILES notation for 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
The canonical SMILES for 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde is CN1Cc2c(Br)cccc2C1=O.CN1Cc2c(C=O)cccc2C1=O.
What is the InChIKey of 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
The InChIKey is ZVRJLLQUTDOLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C9H8BrNO/c1-11-5-9-7(6-12)3-2-4-8(9)10(11)13;1-11-5-7-6(9(11)12)3-2-4-8(7)10/h2-4,6H,5H2,1H3;2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde has a molecular weight of 401.26 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde is sourced from PubChem (CID 162232983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).