(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone

C16H15BrN2O — CID 104850614

IUPAC(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
SMILESCc1cc(Br)cc(C(=O)N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C16H15BrN2O/c1-10-4-12(6-14(17)5-10)16(20)19-8-11-2-3-15(18)7-13(11)9-19/h2-7H,8-9,18H2,1H3
InChIKeyJQYRDBPWNVAXIJ-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.50
Rot. Bonds1

About (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone

(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone (PubChem CID 104850614) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone.

Molecular Properties

Compound Name(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
PubChem CID104850614
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
SMILESCc1cc(Br)cc(C(=O)N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C16H15BrN2O/c1-10-4-12(6-14(17)5-10)16(20)19-8-11-2-3-15(18)7-13(11)9-19/h2-7H,8-9,18H2,1H3
InChIKeyJQYRDBPWNVAXIJ-UHFFFAOYSA-N
XLogP3.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone?
The IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone (CID 104850614) is (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone.
What is the SMILES notation for (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone?
The canonical SMILES for (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone is Cc1cc(Br)cc(C(=O)N2Cc3ccc(N)cc3C2)c1.
What is the InChIKey of (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone?
The InChIKey is JQYRDBPWNVAXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-10-4-12(6-14(17)5-10)16(20)19-8-11-2-3-15(18)7-13(11)9-19/h2-7H,8-9,18H2,1H3.
What are the key properties of (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone?
(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone has a molecular weight of 331.21 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone is sourced from PubChem (CID 104850614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).