(2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate

C11H10N2O5 — CID 2391388

IUPAC(2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O5/c12-10(14)7-18-11(15)6-5-8-3-1-2-4-9(8)13(16)17/h1-6H,7H2,(H2,12,14)/b6-5+
InChIKeyBCSSRIADXUKQFO-AATRIKPKSA-N
MW250.21 g/mol
LogP0.64
Rot. Bonds5

About (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 2391388) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID2391388
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H10N2O5/c12-10(14)7-18-11(15)6-5-8-3-1-2-4-9(8)13(16)17/h1-6H,7H2,(H2,12,14)/b6-5+
InChIKeyBCSSRIADXUKQFO-AATRIKPKSA-N
XLogP0.64
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.64
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

Ethyl 4-nitrocinnamate
CID 1268038
Diethyl 2-(2-nitrobenzylidene)malonate
CID 231460
Ethyl 3-nitrocinnamate
CID 5354248
Ethyl 3-(4-nitrophenyl)-2-propenoate
CID 95370
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2489666
(E)-Methyl 3-(2-nitrophenyl)acrylate
CID 5354241
ethyl (Z)-2-cyano-3-(2-nitrophenyl)prop-2-enoate
CID 5355181
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2080042
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2445886
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2494838
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2097073
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2125101

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate (CID 2391388) is (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate is NC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is BCSSRIADXUKQFO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10N2O5/c12-10(14)7-18-11(15)6-5-8-3-1-2-4-9(8)13(16)17/h1-6H,7H2,(H2,12,14)/b6-5+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 250.21 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 2391388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).