1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate

C26H24IN3O8 — CID 158062947

IUPAC1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N)c1.COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(I)c1
InChIInChI=1S/C10H9NO4.C10H11NO2.C6H4INO2/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;7-5-2-1-3-6(4-5)8(9)10/h2-7H,1H3;2-7H,11H2,1H3;1-4H/b2*6-5+;
InChIKeyFKWHVWYWMZFGFB-PJJNIZFLSA-N
MW633.39 g/mol
LogP5.44
Rot. Bonds6

About 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate

1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 158062947) has the molecular formula C26H24IN3O8 and a molecular weight of 633.39 g/mol. Its IUPAC name is 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID158062947
Molecular FormulaC26H24IN3O8
Molecular Weight633.39 g/mol
Exact Mass633.06
IUPAC Name1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N)c1.COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(I)c1
InChIInChI=1S/C10H9NO4.C10H11NO2.C6H4INO2/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;7-5-2-1-3-6(4-5)8(9)10/h2-7H,1H3;2-7H,11H2,1H3;1-4H/b2*6-5+;
InChIKeyFKWHVWYWMZFGFB-PJJNIZFLSA-N
XLogP5.44
TPSA164.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.39
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 159181390
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
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
3-iodo-4-methoxy-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17176085
(E)-3-(3-aminophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 115342730
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
CID 2286982
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 158062947) is 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate is COC(=O)/C=C/c1cccc(N)c1.COC(=O)/C=C/c1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(I)c1.
What is the InChIKey of 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is FKWHVWYWMZFGFB-PJJNIZFLSA-N. The full InChI is InChI=1S/C10H9NO4.C10H11NO2.C6H4INO2/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;7-5-2-1-3-6(4-5)8(9)10/h2-7H,1H3;2-7H,11H2,1H3;1-4H/b2*6-5+;.
What are the key properties of 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate?
1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 633.39 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 158062947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).