(E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one

C20H22BrCl3N2O4 — CID 102494196

IUPAC(E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one
SMILESCC(=O)/C=C(\C[C@@H]1c2cc(Br)ccc2O[C@@H](C(Cl)(Cl)Cl)[C@H]1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C20H22BrCl3N2O4/c1-12(27)9-14(25-7-3-2-4-8-25)11-16-15-10-13(21)5-6-17(15)30-19(20(22,23)24)18(16)26(28)29/h5-6,9-10,16,18-19H,2-4,7-8,11H2,1H3/b14-9+/t16-,18+,19-/m1/s1
InChIKeyBBJSSOXZKNAUAW-KXVIXMSYSA-N
MW540.67 g/mol
LogP5.66
Rot. Bonds5

About (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one

(E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one (PubChem CID 102494196) has the molecular formula C20H22BrCl3N2O4 and a molecular weight of 540.67 g/mol. Its IUPAC name is (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one
PubChem CID102494196
Molecular FormulaC20H22BrCl3N2O4
Molecular Weight540.67 g/mol
Exact Mass537.98
IUPAC Name(E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one
SMILESCC(=O)/C=C(\C[C@@H]1c2cc(Br)ccc2O[C@@H](C(Cl)(Cl)Cl)[C@H]1[N+](=O)[O-])N1CCCCC1
InChIInChI=1S/C20H22BrCl3N2O4/c1-12(27)9-14(25-7-3-2-4-8-25)11-16-15-10-13(21)5-6-17(15)30-19(20(22,23)24)18(16)26(28)29/h5-6,9-10,16,18-19H,2-4,7-8,11H2,1H3/b14-9+/t16-,18+,19-/m1/s1
InChIKeyBBJSSOXZKNAUAW-KXVIXMSYSA-N
XLogP5.66
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one?
The IUPAC name of (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one (CID 102494196) is (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one.
What is the SMILES notation for (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one?
The canonical SMILES for (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one is CC(=O)/C=C(\C[C@@H]1c2cc(Br)ccc2O[C@@H](C(Cl)(Cl)Cl)[C@H]1[N+](=O)[O-])N1CCCCC1.
What is the InChIKey of (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one?
The InChIKey is BBJSSOXZKNAUAW-KXVIXMSYSA-N. The full InChI is InChI=1S/C20H22BrCl3N2O4/c1-12(27)9-14(25-7-3-2-4-8-25)11-16-15-10-13(21)5-6-17(15)30-19(20(22,23)24)18(16)26(28)29/h5-6,9-10,16,18-19H,2-4,7-8,11H2,1H3/b14-9+/t16-,18+,19-/m1/s1.
What are the key properties of (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one?
(E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one has a molecular weight of 540.67 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(2R,3S,4R)-6-bromo-3-nitro-2-(trichloromethyl)-3,4-dihydro-2H-chromen-4-yl]-4-piperidin-1-ylpent-3-en-2-one is sourced from PubChem (CID 102494196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).