azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione

C17H18ClNO2 — CID 70188941

IUPACazane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
SMILESC=CCCl.N.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C3H5Cl.H3N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4;/h1-10H;2H,1,3H2;1H3
InChIKeyVASLPCWPCWLRFI-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.33
Rot. Bonds4

About azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione

azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione (PubChem CID 70188941) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione.

Molecular Properties

Compound Nameazane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
PubChem CID70188941
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Nameazane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione
SMILESC=CCCl.N.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H10O2.C3H5Cl.H3N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4;/h1-10H;2H,1,3H2;1H3
InChIKeyVASLPCWPCWLRFI-UHFFFAOYSA-N
XLogP4.33
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
chloroethene;diphenylmethanone
CID 159955636
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
CID 174526746
1,2-diphenylethane-1,2-dione;methane;1,1,2,2-tetrachloroethene
CID 88738435
1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
(2E)-1-(4-chlorophenyl)-2-[chloro(phenyl)methylidene]pent-4-en-1-one
CID 132603635
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097

Frequently Asked Questions

What is the IUPAC name of azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione?
The IUPAC name of azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione (CID 70188941) is azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione.
What is the SMILES notation for azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione?
The canonical SMILES for azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione is C=CCCl.N.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione?
The InChIKey is VASLPCWPCWLRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C3H5Cl.H3N/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-2-3-4;/h1-10H;2H,1,3H2;1H3.
What are the key properties of azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione?
azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione has a molecular weight of 303.79 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-chloroprop-1-ene;1,2-diphenylethane-1,2-dione is sourced from PubChem (CID 70188941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).