ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate

C14H16N2O5 — CID 85079212

IUPACethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-4-21-14(18)12(9-15(2)3)13(17)10-6-5-7-11(8-10)16(19)20/h5-9H,4H2,1-3H3
InChIKeyVVXKQZVTOJKFLB-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.79
Rot. Bonds6

About ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate

ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate (PubChem CID 85079212) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
PubChem CID85079212
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-4-21-14(18)12(9-15(2)3)13(17)10-6-5-7-11(8-10)16(19)20/h5-9H,4H2,1-3H3
InChIKeyVVXKQZVTOJKFLB-UHFFFAOYSA-N
XLogP1.79
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
1,1-diethoxy-N,N-dimethylmethanamine;3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one
CID 67706358
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
ethyl 2-[hydroxy-(3-nitrophenyl)methylidene]-3-morpholin-4-yliminobutanoate
CID 137126505
ethyl (2Z)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxobutanoate
CID 2302870
ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
CID 135079062
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate?
The IUPAC name of ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate (CID 85079212) is ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate is CCOC(=O)C(=CN(C)C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate?
The InChIKey is VVXKQZVTOJKFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-4-21-14(18)12(9-15(2)3)13(17)10-6-5-7-11(8-10)16(19)20/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate?
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate has a molecular weight of 292.29 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate is sourced from PubChem (CID 85079212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).