dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate

C21H24Cl2N2O6Sn — CID 159181390

IUPACdichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC.COC(=O)/C=C/c1cccc(N)c1.COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.Cl[Sn]Cl
InChIInChI=1S/C10H9NO4.C10H11NO2.CH4.2ClH.Sn/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14;1-13-10(12)6-5-8-3-2-4-9(11)7-8;;;;/h2-7H,1H3;2-7H,11H2,1H3;1H4;2*1H;/q;;;;;+2/p-2/b2*6-5+;;;;
InChIKeyKMYASBAKYBZVCH-ZIXAZJSVSA-L
MW590.05 g/mol
LogP4.87
Rot. Bonds5

About dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate

dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 159181390) has the molecular formula C21H24Cl2N2O6Sn and a molecular weight of 590.05 g/mol. Its IUPAC name is dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namedichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID159181390
Molecular FormulaC21H24Cl2N2O6Sn
Molecular Weight590.05 g/mol
Exact Mass590.00
IUPAC Namedichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC.COC(=O)/C=C/c1cccc(N)c1.COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.Cl[Sn]Cl
InChIInChI=1S/C10H9NO4.C10H11NO2.CH4.2ClH.Sn/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14;1-13-10(12)6-5-8-3-2-4-9(11)7-8;;;;/h2-7H,1H3;2-7H,11H2,1H3;1H4;2*1H;/q;;;;;+2/p-2/b2*6-5+;;;;
InChIKeyKMYASBAKYBZVCH-ZIXAZJSVSA-L
XLogP4.87
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.05
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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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Related Compounds

1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 158062947
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 158619347
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(E)-3-(3-aminophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 115342730
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069

Frequently Asked Questions

What is the IUPAC name of dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 159181390) is dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate is C.COC(=O)/C=C/c1cccc(N)c1.COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.Cl[Sn]Cl.
What is the InChIKey of dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is KMYASBAKYBZVCH-ZIXAZJSVSA-L. The full InChI is InChI=1S/C10H9NO4.C10H11NO2.CH4.2ClH.Sn/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14;1-13-10(12)6-5-8-3-2-4-9(11)7-8;;;;/h2-7H,1H3;2-7H,11H2,1H3;1H4;2*1H;/q;;;;;+2/p-2/b2*6-5+;;;;.
What are the key properties of dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 590.05 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 159181390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).