(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine

C16H12BrIN2O — CID 141263231

IUPAC(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
SMILESNC1=C[C@]2(CN1)c1cc(Br)ccc1Oc1ccc(I)cc12
InChIInChI=1S/C16H12BrIN2O/c17-9-1-3-13-11(5-9)16(7-15(19)20-8-16)12-6-10(18)2-4-14(12)21-13/h1-7,20H,8,19H2/t16-/m0/s1
InChIKeyUPWWROKMINAJTP-INIZCTEOSA-N
MW455.09 g/mol
LogP3.85
Rot. Bonds

About (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine

(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine (PubChem CID 141263231) has the molecular formula C16H12BrIN2O and a molecular weight of 455.09 g/mol. Its IUPAC name is (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine.

Molecular Properties

Compound Name(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
PubChem CID141263231
Molecular FormulaC16H12BrIN2O
Molecular Weight455.09 g/mol
Exact Mass453.92
IUPAC Name(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
SMILESNC1=C[C@]2(CN1)c1cc(Br)ccc1Oc1ccc(I)cc12
InChIInChI=1S/C16H12BrIN2O/c17-9-1-3-13-11(5-9)16(7-15(19)20-8-16)12-6-10(18)2-4-14(12)21-13/h1-7,20H,8,19H2/t16-/m0/s1
InChIKeyUPWWROKMINAJTP-INIZCTEOSA-N
XLogP3.85
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.09
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
(3S)-7'-bromo-3'-chlorospiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263181
1-[2-[(3R)-5-amino-7'-bromospiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]ethynyl]cyclobutan-1-ol
CID 141263245
2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile
CID 141263253
(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263200
3'-bromo-7'-iodospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67437973
2-bromo-6-chloro-9,9-dimethylxanthene
CID 163217021
4-[(3S)-5-amino-7'-(2-cyclopropylethynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-3'-yl]-2-methylbut-3-yn-2-ol
CID 141263093
6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione
CID 87064570
2'-bromospiro[adamantane-2,9'-xanthene]
CID 169099359
1-(5-bromo-2-iodophenyl)cyclopropan-1-amine
CID 167713410
7'-bromo-2'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67383035

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
The IUPAC name of (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine (CID 141263231) is (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine.
What is the SMILES notation for (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
The canonical SMILES for (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine is NC1=C[C@]2(CN1)c1cc(Br)ccc1Oc1ccc(I)cc12.
What is the InChIKey of (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
The InChIKey is UPWWROKMINAJTP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12BrIN2O/c17-9-1-3-13-11(5-9)16(7-15(19)20-8-16)12-6-10(18)2-4-14(12)21-13/h1-7,20H,8,19H2/t16-/m0/s1.
What are the key properties of (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine?
(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine has a molecular weight of 455.09 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine is sourced from PubChem (CID 141263231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).