ethyl (E)-3-(3-nitrophenyl)prop-2-enoate

C11H11NO4 — CID 5354248

IUPACethyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3/b7-6+
InChIKeyQZEPRSLOWNHADS-VOTSOKGWSA-N
MW221.21 g/mol
LogP2.17
Rot. Bonds4

About ethyl (E)-3-(3-nitrophenyl)prop-2-enoate

ethyl (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 5354248) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID5354248
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3/b7-6+
InChIKeyQZEPRSLOWNHADS-VOTSOKGWSA-N
XLogP2.17
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-nitrophenyl)prop-2-enoate (CID 5354248) is ethyl (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-nitrophenyl)prop-2-enoate is CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is QZEPRSLOWNHADS-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3/b7-6+.
What are the key properties of ethyl (E)-3-(3-nitrophenyl)prop-2-enoate?
ethyl (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 221.21 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 5354248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).