(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone

C12H13BrINO2 — CID 172647300

IUPAC(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(I)c(Br)c2)CCO1
InChIInChI=1S/C12H13BrINO2/c1-8-7-15(4-5-17-8)12(16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyMHQJAMPRRVKANZ-MRVPVSSYSA-N
MW410.05 g/mol
LogP2.91
Rot. Bonds1

About (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone

(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone (PubChem CID 172647300) has the molecular formula C12H13BrINO2 and a molecular weight of 410.05 g/mol. Its IUPAC name is (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
PubChem CID172647300
Molecular FormulaC12H13BrINO2
Molecular Weight410.05 g/mol
Exact Mass408.92
IUPAC Name(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(I)c(Br)c2)CCO1
InChIInChI=1S/C12H13BrINO2/c1-8-7-15(4-5-17-8)12(16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyMHQJAMPRRVKANZ-MRVPVSSYSA-N
XLogP2.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.05
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-bromonaphthalen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 115283093
(3-bromo-4-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79459484
(3-iodo-4-propan-2-yloxyphenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647255
(4-iodo-3-phenylmethoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647307
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
[4-(methylamino)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 62173081
(3-amino-4-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone
CID 16775016
[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
N-[4-(2-methylmorpholine-4-carbonyl)phenyl]methanesulfonamide
CID 46510193
(2-chloro-6-iodophenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647236

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone (CID 172647300) is (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(I)c(Br)c2)CCO1.
What is the InChIKey of (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
The InChIKey is MHQJAMPRRVKANZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13BrINO2/c1-8-7-15(4-5-17-8)12(16)9-2-3-11(14)10(13)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone?
(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone has a molecular weight of 410.05 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 172647300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).