4-bromo-2,3-dihydroinden-1-one;methanamine

C12H22BrN3O — CID 174616015

IUPAC4-bromo-2,3-dihydroinden-1-one;methanamine
SMILESCN.CN.CN.O=C1CCc2c(Br)cccc21
InChIInChI=1S/C9H7BrO.3CH5N/c10-8-3-1-2-7-6(8)4-5-9(7)11;3*1-2/h1-3H,4-5H2;3*2H2,1H3
InChIKeyIBXXEQUQZRFABI-UHFFFAOYSA-N
MW304.23 g/mol
LogP1.30
Rot. Bonds

About 4-bromo-2,3-dihydroinden-1-one;methanamine

4-bromo-2,3-dihydroinden-1-one;methanamine (PubChem CID 174616015) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 4-bromo-2,3-dihydroinden-1-one;methanamine.

Molecular Properties

Compound Name4-bromo-2,3-dihydroinden-1-one;methanamine
PubChem CID174616015
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name4-bromo-2,3-dihydroinden-1-one;methanamine
SMILESCN.CN.CN.O=C1CCc2c(Br)cccc21
InChIInChI=1S/C9H7BrO.3CH5N/c10-8-3-1-2-7-6(8)4-5-9(7)11;3*1-2/h1-3H,4-5H2;3*2H2,1H3
InChIKeyIBXXEQUQZRFABI-UHFFFAOYSA-N
XLogP1.30
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dihydroinden-1-one;methanamine?
The IUPAC name of 4-bromo-2,3-dihydroinden-1-one;methanamine (CID 174616015) is 4-bromo-2,3-dihydroinden-1-one;methanamine.
What is the SMILES notation for 4-bromo-2,3-dihydroinden-1-one;methanamine?
The canonical SMILES for 4-bromo-2,3-dihydroinden-1-one;methanamine is CN.CN.CN.O=C1CCc2c(Br)cccc21.
What is the InChIKey of 4-bromo-2,3-dihydroinden-1-one;methanamine?
The InChIKey is IBXXEQUQZRFABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO.3CH5N/c10-8-3-1-2-7-6(8)4-5-9(7)11;3*1-2/h1-3H,4-5H2;3*2H2,1H3.
What are the key properties of 4-bromo-2,3-dihydroinden-1-one;methanamine?
4-bromo-2,3-dihydroinden-1-one;methanamine has a molecular weight of 304.23 g/mol, XLogP of 1.30, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dihydroinden-1-one;methanamine is sourced from PubChem (CID 174616015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).