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

C11H17ClF2N2O4 — CID 144900365

IUPAC1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
SMILESCNC(=O)N(/C=C(/Cl)C=O)C1CCC(CO)O1.FCF
InChIInChI=1S/C10H15ClN2O4.CH2F2/c1-12-10(16)13(4-7(11)5-14)9-3-2-8(6-15)17-9;2-1-3/h4-5,8-9,15H,2-3,6H2,1H3,(H,12,16);1H2/b7-4+;
InChIKeyPBFPOZROWCZGBA-KQGICBIGSA-N
MW314.72 g/mol
LogP1.29
Rot. Bonds4

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

1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane (PubChem CID 144900365) has the molecular formula C11H17ClF2N2O4 and a molecular weight of 314.72 g/mol. Its IUPAC name is 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane.

Molecular Properties

Compound Name1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
PubChem CID144900365
Molecular FormulaC11H17ClF2N2O4
Molecular Weight314.72 g/mol
Exact Mass314.08
IUPAC Name1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane
SMILESCNC(=O)N(/C=C(/Cl)C=O)C1CCC(CO)O1.FCF
InChIInChI=1S/C10H15ClN2O4.CH2F2/c1-12-10(16)13(4-7(11)5-14)9-3-2-8(6-15)17-9;2-1-3/h4-5,8-9,15H,2-3,6H2,1H3,(H,12,16);1H2/b7-4+;
InChIKeyPBFPOZROWCZGBA-KQGICBIGSA-N
XLogP1.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
The IUPAC name of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane (CID 144900365) is 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane.
What is the SMILES notation for 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
The canonical SMILES for 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane is CNC(=O)N(/C=C(/Cl)C=O)C1CCC(CO)O1.FCF.
What is the InChIKey of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
The InChIKey is PBFPOZROWCZGBA-KQGICBIGSA-N. The full InChI is InChI=1S/C10H15ClN2O4.CH2F2/c1-12-10(16)13(4-7(11)5-14)9-3-2-8(6-15)17-9;2-1-3/h4-5,8-9,15H,2-3,6H2,1H3,(H,12,16);1H2/b7-4+;.
What are the key properties of 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane?
1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane has a molecular weight of 314.72 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-chloro-3-oxoprop-1-enyl]-1-[5-(hydroxymethyl)oxolan-2-yl]-3-methylurea;difluoromethane is sourced from PubChem (CID 144900365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).