(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide

C10H15BrN2O4 — CID 178018389

IUPAC(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide
SMILESCN(/C=C(/Br)C(=O)NC=O)C1CCC(CO)O1
InChIInChI=1S/C10H15BrN2O4/c1-13(4-8(11)10(16)12-6-15)9-3-2-7(5-14)17-9/h4,6-7,9,14H,2-3,5H2,1H3,(H,12,15,16)/b8-4+
InChIKeyQNPGCRDIEJEZKG-XBXARRHUSA-N
MW307.14 g/mol
LogP-0.08
Rot. Bonds5

About (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide

(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide (PubChem CID 178018389) has the molecular formula C10H15BrN2O4 and a molecular weight of 307.14 g/mol. Its IUPAC name is (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide
PubChem CID178018389
Molecular FormulaC10H15BrN2O4
Molecular Weight307.14 g/mol
Exact Mass306.02
IUPAC Name(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide
SMILESCN(/C=C(/Br)C(=O)NC=O)C1CCC(CO)O1
InChIInChI=1S/C10H15BrN2O4/c1-13(4-8(11)10(16)12-6-15)9-3-2-7(5-14)17-9/h4,6-7,9,14H,2-3,5H2,1H3,(H,12,15,16)/b8-4+
InChIKeyQNPGCRDIEJEZKG-XBXARRHUSA-N
XLogP-0.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(NZ)-N-[[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]methylidene]-N'-methylcarbamimidoyl]formamide
CID 144762773
(Z)-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enal
CID 171628813
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
[(2R)-5-(dimethylamino)oxolan-2-yl]methanol
CID 59319470
(Z)-3-[formyl-[5-(hydroxymethyl)oxolan-2-yl]amino]-2-(methoxymethyl)-N-methylprop-2-enamide
CID 142117800
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365
tert-butyl N-[(Z)-3-[[5-(fluoromethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enoyl]-N-formylcarbamate
CID 143863317
ethane;(Z)-3-[[5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-N-formyl-2-methylprop-2-enamide
CID 163227450
(Z)-N-formyl-3-[(5-formyl-4-hydroxyoxolan-2-yl)-methylamino]-2-methylprop-2-enamide;iridium
CID 169252444
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-yl]methyl 2-fluorobenzoate;methyl hydrogen carbonate
CID 172580563
[5-[formyl-[(Z)-2-methyl-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methyl 4-aminobutanoate
CID 177044439

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide?
The IUPAC name of (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide (CID 178018389) is (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide.
What is the SMILES notation for (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide?
The canonical SMILES for (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide is CN(/C=C(/Br)C(=O)NC=O)C1CCC(CO)O1.
What is the InChIKey of (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide?
The InChIKey is QNPGCRDIEJEZKG-XBXARRHUSA-N. The full InChI is InChI=1S/C10H15BrN2O4/c1-13(4-8(11)10(16)12-6-15)9-3-2-7(5-14)17-9/h4,6-7,9,14H,2-3,5H2,1H3,(H,12,15,16)/b8-4+.
What are the key properties of (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide?
(E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide has a molecular weight of 307.14 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-N-formyl-3-[[5-(hydroxymethyl)oxolan-2-yl]-methylamino]prop-2-enamide is sourced from PubChem (CID 178018389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).