ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate

C13H14N2O5 — CID 2908560

IUPACethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C13H14N2O5/c1-3-20-13(17)12(14-9(2)16)8-10-4-6-11(7-5-10)15(18)19/h4-8H,3H2,1-2H3,(H,14,16)
InChIKeyPDXJSUBGLJCNIH-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.63
Rot. Bonds5

About ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate

ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 2908560) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
PubChem CID2908560
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C13H14N2O5/c1-3-20-13(17)12(14-9(2)16)8-10-4-6-11(7-5-10)15(18)19/h4-8H,3H2,1-2H3,(H,14,16)
InChIKeyPDXJSUBGLJCNIH-UHFFFAOYSA-N
XLogP1.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
(E)-2-acetamido-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209770
(E)-2-acetamido-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209773
ethyl (Z)-3-(4-nitrophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 11954707
ethyl (E)-2-(2-hydroxybenzoyl)-3-(4-nitrophenyl)prop-2-enoate
CID 46176846
2-hydroxypropyl (Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoate
CID 18552542
ethyl 3-(4-bromophenyl)-2-nitroprop-2-enoate
CID 75299981
ethyl (Z)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 46497662
diethyl 2-[[4-(4-nitrobenzoyl)oxyphenyl]methylidene]propanedioate
CID 59920502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate (CID 2908560) is ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate is CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is PDXJSUBGLJCNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-13(17)12(14-9(2)16)8-10-4-6-11(7-5-10)15(18)19/h4-8H,3H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate?
ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 278.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2908560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).