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

C15H12Br2N2O — CID 107971057

IUPAC(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1cc(Br)cc(Br)c1)C2
InChIInChI=1S/C15H12Br2N2O/c16-12-3-10(4-13(17)6-12)15(20)19-7-9-1-2-14(18)5-11(9)8-19/h1-6H,7-8,18H2
InChIKeyDGHHJQRBHIKFLN-UHFFFAOYSA-N
MW396.08 g/mol
LogP3.95
Rot. Bonds1

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

(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone (PubChem CID 107971057) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone
PubChem CID107971057
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1cc(Br)cc(Br)c1)C2
InChIInChI=1S/C15H12Br2N2O/c16-12-3-10(4-13(17)6-12)15(20)19-7-9-1-2-14(18)5-11(9)8-19/h1-6H,7-8,18H2
InChIKeyDGHHJQRBHIKFLN-UHFFFAOYSA-N
XLogP3.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850614
(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone
CID 66000487
(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
CID 66000096
(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone
CID 107997623
(3-bromo-5-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 103826910
(5-amino-1,3-dihydroisoindol-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721484
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one
CID 66000085
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
(5-bromo-3-pyridinyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62229980
(5-amino-2,3-dihydroindol-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 43248167
(3-amino-5-bromophenyl)-morpholin-4-ylmethanone
CID 75537166

Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone?
The IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone (CID 107971057) is (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone.
What is the SMILES notation for (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone?
The canonical SMILES for (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone is Nc1ccc2c(c1)CN(C(=O)c1cc(Br)cc(Br)c1)C2.
What is the InChIKey of (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone?
The InChIKey is DGHHJQRBHIKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c16-12-3-10(4-13(17)6-12)15(20)19-7-9-1-2-14(18)5-11(9)8-19/h1-6H,7-8,18H2.
What are the key properties of (5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone?
(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone has a molecular weight of 396.08 g/mol, XLogP of 3.95, 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)-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 107971057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).