methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate

C12H12N2O5 — CID 5060069

IUPACmethyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
SMILESCOC(=O)CNC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-19-12(16)8-13-11(15)6-5-9-3-2-4-10(7-9)14(17)18/h2-7H,8H2,1H3,(H,13,15)
InChIKeyLYENPTUEHAKQOP-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.90
Rot. Bonds5

About methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate

methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate (PubChem CID 5060069) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
PubChem CID5060069
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
SMILESCOC(=O)CNC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N2O5/c1-19-12(16)8-13-11(15)6-5-9-3-2-4-10(7-9)14(17)18/h2-7H,8H2,1H3,(H,13,15)
InChIKeyLYENPTUEHAKQOP-UHFFFAOYSA-N
XLogP0.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.90
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

(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
(E)-3-(3-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 7583236
(E)-3-(3-nitrophenyl)-N-pent-3-ynylprop-2-enamide
CID 115979788
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
N-[3-(hydroxymethyl)pentan-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 76945959
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate?
The IUPAC name of methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate (CID 5060069) is methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate.
What is the SMILES notation for methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate?
The canonical SMILES for methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate is COC(=O)CNC(=O)C=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate?
The InChIKey is LYENPTUEHAKQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-19-12(16)8-13-11(15)6-5-9-3-2-4-10(7-9)14(17)18/h2-7H,8H2,1H3,(H,13,15).
What are the key properties of methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate?
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate has a molecular weight of 264.24 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate is sourced from PubChem (CID 5060069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).