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

C11H12N2O4 — CID 169480615

IUPACethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)6-4-8-3-5-9(13(15)16)7-10(8)12/h3-7H,2,12H2,1H3
InChIKeyUQTYJWCSFGPMLJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.75
Rot. Bonds4

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

ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate (PubChem CID 169480615) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
PubChem CID169480615
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nameethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12N2O4/c1-2-17-11(14)6-4-8-3-5-9(13(15)16)7-10(8)12/h3-7H,2,12H2,1H3
InChIKeyUQTYJWCSFGPMLJ-UHFFFAOYSA-N
XLogP1.75
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.75
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'}

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Related Compounds

ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl (E)-3-[2-(4-methoxyphenyl)-5-nitrophenyl]prop-2-enoate
CID 177429908
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746
ethyl (E)-3-(5-nitro-2-pyridin-3-ylphenyl)prop-2-enoate
CID 101198213
ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 54101415
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate (CID 169480615) is ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate is CCOC(=O)C=Cc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate?
The InChIKey is UQTYJWCSFGPMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-2-17-11(14)6-4-8-3-5-9(13(15)16)7-10(8)12/h3-7H,2,12H2,1H3.
What are the key properties of ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate?
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate has a molecular weight of 236.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 169480615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).