(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one

C14H15NO5 — CID 950215

IUPAC(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
SMILESCCOc1ccc([N+](=O)[O-])cc1/C=C/C(=O)[C@]1(C)CO1
InChIInChI=1S/C14H15NO5/c1-3-19-12-6-5-11(15(17)18)8-10(12)4-7-13(16)14(2)9-20-14/h4-8H,3,9H2,1-2H3/b7-4+/t14-/m0/s1
InChIKeyWORLUFCJBDDLJK-GBXSZLQWSA-N
MW277.28 g/mol
LogP2.36
Rot. Bonds6

About (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one

(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one (PubChem CID 950215) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
PubChem CID950215
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one
SMILESCCOc1ccc([N+](=O)[O-])cc1/C=C/C(=O)[C@]1(C)CO1
InChIInChI=1S/C14H15NO5/c1-3-19-12-6-5-11(15(17)18)8-10(12)4-7-13(16)14(2)9-20-14/h4-8H,3,9H2,1-2H3/b7-4+/t14-/m0/s1
InChIKeyWORLUFCJBDDLJK-GBXSZLQWSA-N
XLogP2.36
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(cyclopropylmethoxy)-5-nitrophenyl]prop-2-enoic acid
CID 29058005
4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496645
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
CID 23011376
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 51161619
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
(E)-3-[5-nitro-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 43473099

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one (CID 950215) is (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one is CCOc1ccc([N+](=O)[O-])cc1/C=C/C(=O)[C@]1(C)CO1.
What is the InChIKey of (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one?
The InChIKey is WORLUFCJBDDLJK-GBXSZLQWSA-N. The full InChI is InChI=1S/C14H15NO5/c1-3-19-12-6-5-11(15(17)18)8-10(12)4-7-13(16)14(2)9-20-14/h4-8H,3,9H2,1-2H3/b7-4+/t14-/m0/s1.
What are the key properties of (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one?
(E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one has a molecular weight of 277.28 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxy-5-nitrophenyl)-1-[(2S)-2-methyloxiran-2-yl]prop-2-en-1-one is sourced from PubChem (CID 950215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).