(E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide

C14H15N3O4 — CID 2247858

IUPAC(E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C14H15N3O4/c1-3-8-15-14(19)13(16-10(2)18)9-11-4-6-12(7-5-11)17(20)21/h3-7,9H,1,8H2,2H3,(H,15,19)(H,16,18)/b13-9+
InChIKeyAUBSVSYKVNYSBP-UKTHLTGXSA-N
MW289.29 g/mol
LogP1.37
Rot. Bonds6

About (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide

(E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 2247858) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
PubChem CID2247858
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C14H15N3O4/c1-3-8-15-14(19)13(16-10(2)18)9-11-4-6-12(7-5-11)17(20)21/h3-7,9H,1,8H2,2H3,(H,15,19)(H,16,18)/b13-9+
InChIKeyAUBSVSYKVNYSBP-UKTHLTGXSA-N
XLogP1.37
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide (CID 2247858) is (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(C)=O.
What is the InChIKey of (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?
The InChIKey is AUBSVSYKVNYSBP-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-8-15-14(19)13(16-10(2)18)9-11-4-6-12(7-5-11)17(20)21/h3-7,9H,1,8H2,2H3,(H,15,19)(H,16,18)/b13-9+.
What are the key properties of (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?
(E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 289.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 2247858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).