ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate

C11H12N2O3 — CID 13237618

IUPACethyl (E)-3-(4-nitrophenyl)prop-2-enimidate
SMILES[H]/N=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C11H12N2O3/c1-2-16-11(12)8-5-9-3-6-10(7-4-9)13(14)15/h3-8,12H,2H2,1H3/b8-5+,12-11-
InChIKeyDPRVNPIXZSEART-GVGJPDCJSA-N
MW220.23 g/mol
LogP2.62
Rot. Bonds4

About ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate

ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate (PubChem CID 13237618) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-3-(4-nitrophenyl)prop-2-enimidate
PubChem CID13237618
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameethyl (E)-3-(4-nitrophenyl)prop-2-enimidate
SMILES[H]/N=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C11H12N2O3/c1-2-16-11(12)8-5-9-3-6-10(7-4-9)13(14)15/h3-8,12H,2H2,1H3/b8-5+,12-11-
InChIKeyDPRVNPIXZSEART-GVGJPDCJSA-N
XLogP2.62
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
ethyl (E)-3-(4-methoxyphenyl)prop-2-enimidate
CID 13378718
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
(2Z,4Z)-3-ethoxy-N-methyl-5-(4-nitrophenyl)penta-2,4-dienamide
CID 92857298
prop-2-enyl (2E,4E)-3-ethoxy-5-(4-nitrophenyl)penta-2,4-dienoate
CID 11738206
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5204131
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate?
The IUPAC name of ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate (CID 13237618) is ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate.
What is the SMILES notation for ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate?
The canonical SMILES for ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate is [H]/N=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCC.
What is the InChIKey of ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate?
The InChIKey is DPRVNPIXZSEART-GVGJPDCJSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-16-11(12)8-5-9-3-6-10(7-4-9)13(14)15/h3-8,12H,2H2,1H3/b8-5+,12-11-.
What are the key properties of ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate?
ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate has a molecular weight of 220.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-nitrophenyl)prop-2-enimidate is sourced from PubChem (CID 13237618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).