(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate

C16H14N2O4 — CID 70215465

IUPAC(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-11(10-12-4-2-3-5-15(12)17)16(19)22-14-8-6-13(7-9-14)18(20)21/h2-10H,17H2,1H3
InChIKeyYWTKQRUGLHAUGY-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.19
Rot. Bonds4

About (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate

(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate (PubChem CID 70215465) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate
PubChem CID70215465
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-11(10-12-4-2-3-5-15(12)17)16(19)22-14-8-6-13(7-9-14)18(20)21/h2-10H,17H2,1H3
InChIKeyYWTKQRUGLHAUGY-UHFFFAOYSA-N
XLogP3.19
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate
CID 70214866
(4-nitrophenyl) (E)-3-(2-amino-5-chlorophenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(2-amino-4,5-dimethoxyphenyl)-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-[2-amino-4-(dimethylamino)phenyl]-2-methylprop-2-enoate;(4-nitrophenyl) (E)-3-(3-aminonaphthalen-2-yl)-2-methylprop-2-enoate;bis((4-nitrophenyl) (E)-3-(2-aminophenyl)-2-methylprop-2-enoate)
CID 159566182
(4-nitrophenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206827
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
(E)-1-(4-bromophenyl)-3-(2-hydroxyphenyl)-2-(4-nitrophenoxy)prop-2-en-1-one
CID 10741745
(E)-3-(2-chlorophenyl)-2-(4-nitrophenoxy)-1-phenylprop-2-en-1-one
CID 10547767
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
trisodium;(4-nitrophenyl) acetate;phosphate
CID 175833825
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 2-bromobenzoate
CID 532492

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate?
The IUPAC name of (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate (CID 70215465) is (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate?
The canonical SMILES for (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate is CC(=Cc1ccccc1N)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate?
The InChIKey is YWTKQRUGLHAUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11(10-12-4-2-3-5-15(12)17)16(19)22-14-8-6-13(7-9-14)18(20)21/h2-10H,17H2,1H3.
What are the key properties of (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate?
(4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate has a molecular weight of 298.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(2-aminophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 70215465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).