(5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone

C12H12BrFN2O4 — CID 176621596

IUPAC(5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)c1cc(Br)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12BrFN2O4/c1-7-6-20-3-2-15(7)12(17)9-4-8(13)5-10(11(9)14)16(18)19/h4-5,7H,2-3,6H2,1H3/t7-/m1/s1
InChIKeyIGDORDVVWBQYAW-SSDOTTSWSA-N
MW347.14 g/mol
LogP2.36
Rot. Bonds2

About (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone

(5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 176621596) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID176621596
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name(5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)c1cc(Br)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12BrFN2O4/c1-7-6-20-3-2-15(7)12(17)9-4-8(13)5-10(11(9)14)16(18)19/h4-5,7H,2-3,6H2,1H3/t7-/m1/s1
InChIKeyIGDORDVVWBQYAW-SSDOTTSWSA-N
XLogP2.36
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone (CID 176621596) is (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone is C[C@@H]1COCCN1C(=O)c1cc(Br)cc([N+](=O)[O-])c1F.
What is the InChIKey of (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is IGDORDVVWBQYAW-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c1-7-6-20-3-2-15(7)12(17)9-4-8(13)5-10(11(9)14)16(18)19/h4-5,7H,2-3,6H2,1H3/t7-/m1/s1.
What are the key properties of (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone?
(5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 347.14 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluoro-3-nitrophenyl)-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 176621596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).