methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid

C21H22N2O6 — CID 158427747

IUPACmethyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O.COC(=O)/C(C)=C/c1ccc(N)cc1
InChIInChI=1S/C11H13NO2.C10H9NO4/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h3-7H,12H2,1-2H3;2-6H,1H3,(H,12,13)/b8-7+;7-6+
InChIKeyHBGNPRCCHDZQOG-JAIRJOOHSA-N
MW398.42 g/mol
LogP3.93
Rot. Bonds5

About methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid

methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid (PubChem CID 158427747) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Namemethyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid
PubChem CID158427747
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O.COC(=O)/C(C)=C/c1ccc(N)cc1
InChIInChI=1S/C11H13NO2.C10H9NO4/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h3-7H,12H2,1-2H3;2-6H,1H3,(H,12,13)/b8-7+;7-6+
InChIKeyHBGNPRCCHDZQOG-JAIRJOOHSA-N
XLogP3.93
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 2908560
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
CID 69361395
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
4-[(E)-2-(4-nitrophenyl)ethenyl]aniline
CID 5376981
(E)-N-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 6112838
methanamine;4-nitroaniline
CID 22708932
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid (CID 158427747) is methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid is C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)O.COC(=O)/C(C)=C/c1ccc(N)cc1.
What is the InChIKey of methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid?
The InChIKey is HBGNPRCCHDZQOG-JAIRJOOHSA-N. The full InChI is InChI=1S/C11H13NO2.C10H9NO4/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h3-7H,12H2,1-2H3;2-6H,1H3,(H,12,13)/b8-7+;7-6+.
What are the key properties of methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid?
methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid has a molecular weight of 398.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-aminophenyl)-2-methylprop-2-enoate;(E)-2-methyl-3-(4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 158427747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).