(3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate

C12H14N2O4 — CID 155673858

IUPAC(3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate
SMILESC=C(OC(=O)c1cc(N)cc(N)c1)C(=O)OCC
InChIInChI=1S/C12H14N2O4/c1-3-17-11(15)7(2)18-12(16)8-4-9(13)6-10(14)5-8/h4-6H,2-3,13-14H2,1H3
InChIKeyUWSJUZKYUFEDSF-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.08
Rot. Bonds4

About (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate

(3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate (PubChem CID 155673858) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate.

Molecular Properties

Compound Name(3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate
PubChem CID155673858
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate
SMILESC=C(OC(=O)c1cc(N)cc(N)c1)C(=O)OCC
InChIInChI=1S/C12H14N2O4/c1-3-17-11(15)7(2)18-12(16)8-4-9(13)6-10(14)5-8/h4-6H,2-3,13-14H2,1H3
InChIKeyUWSJUZKYUFEDSF-UHFFFAOYSA-N
XLogP1.08
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-5-ethoxybenzoate
CID 58424919
(3-ethoxy-3-oxoprop-1-en-2-yl) 2-methylidenebutanoate
CID 67864826
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
ethyl 2-[1-(2-aminophenyl)ethenoxy]prop-2-enoate
CID 153370255
(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate
CID 154623649
methyl 3-amino-5-ethoxybenzoate
CID 45089063
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate?
The IUPAC name of (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate (CID 155673858) is (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate.
What is the SMILES notation for (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate?
The canonical SMILES for (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate is C=C(OC(=O)c1cc(N)cc(N)c1)C(=O)OCC.
What is the InChIKey of (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate?
The InChIKey is UWSJUZKYUFEDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-17-11(15)7(2)18-12(16)8-4-9(13)6-10(14)5-8/h4-6H,2-3,13-14H2,1H3.
What are the key properties of (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate?
(3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate has a molecular weight of 250.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxoprop-1-en-2-yl) 3,5-diaminobenzoate is sourced from PubChem (CID 155673858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).