1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane

C11H17ClF2N2O5 — CID 144900733

IUPAC1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
SMILESCNC(=O)N(/C=C(/Cl)C=O)C1CC(O)C(CO)O1.FCF
InChIInChI=1S/C10H15ClN2O5.CH2F2/c1-12-10(17)13(3-6(11)4-14)9-2-7(16)8(5-15)18-9;2-1-3/h3-4,7-9,15-16H,2,5H2,1H3,(H,12,17);1H2/b6-3+;
InChIKeyCJGUKRVVDNKOMF-ZIKNSQGESA-N
MW330.72 g/mol
LogP0.26
Rot. Bonds4

About 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane

1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane (PubChem CID 144900733) has the molecular formula C11H17ClF2N2O5 and a molecular weight of 330.72 g/mol. Its IUPAC name is 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane.

Molecular Properties

Compound Name1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
PubChem CID144900733
Molecular FormulaC11H17ClF2N2O5
Molecular Weight330.72 g/mol
Exact Mass330.08
IUPAC Name1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
SMILESCNC(=O)N(/C=C(/Cl)C=O)C1CC(O)C(CO)O1.FCF
InChIInChI=1S/C10H15ClN2O5.CH2F2/c1-12-10(17)13(3-6(11)4-14)9-2-7(16)8(5-15)18-9;2-1-3/h3-4,7-9,15-16H,2,5H2,1H3,(H,12,17);1H2/b6-3+;
InChIKeyCJGUKRVVDNKOMF-ZIKNSQGESA-N
XLogP0.26
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 50.26
H-Bond Donors ≤ 53
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

1-[(1E)-3-fluoro-2-formylbuta-1,3-dienyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487195
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
CID 144900365
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-1-[(Z)-3-oxoprop-1-enyl]urea
CID 156640153
1-[(Z)-3-azido-4-bromo-2-formyl-4-iodobut-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487245
1-[(Z)-2-[1,3-bis(3-chlorophenyl)-2H-imidazol-2-yl]-3-oxoprop-1-enyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea
CID 121487206
(Z)-N-formyl-3-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-methylamino]-2-methylprop-2-enamide
CID 178052092
3-(diaminomethylidene)-1-ethenyl-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]urea
CID 89143772
N-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-[5-(methylamino)-1,2-dihydropyrimidin-6-yl]formamide
CID 174150394
N-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 58621937
[[(2S,3R,4R,5R)-2-(hydroxymethyl)-4-methoxy-5-[methylcarbamoyl-[(Z)-2-methyl-3-oxoprop-1-enyl]amino]oxolan-3-yl]amino] acetate
CID 121487145
(2R,3S,5R)-5-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 67099694
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
The IUPAC name of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane (CID 144900733) is 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane.
What is the SMILES notation for 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
The canonical SMILES for 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane is CNC(=O)N(/C=C(/Cl)C=O)C1CC(O)C(CO)O1.FCF.
What is the InChIKey of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
The InChIKey is CJGUKRVVDNKOMF-ZIKNSQGESA-N. The full InChI is InChI=1S/C10H15ClN2O5.CH2F2/c1-12-10(17)13(3-6(11)4-14)9-2-7(16)8(5-15)18-9;2-1-3/h3-4,7-9,15-16H,2,5H2,1H3,(H,12,17);1H2/b6-3+;.
What are the key properties of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane has a molecular weight of 330.72 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane is sourced from PubChem (CID 144900733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).