2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate

C13H16N2O4 — CID 2306460

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H16N2O4/c1-8(2)12(16)18-3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3
InChIKeyBZRAULNYWZRKMB-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.13
Rot. Bonds5

About 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate

2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate (PubChem CID 2306460) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
PubChem CID2306460
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C13H16N2O4/c1-8(2)12(16)18-3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3
InChIKeyBZRAULNYWZRKMB-UHFFFAOYSA-N
XLogP1.13
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 3,4,5-triiodobenzoate
CID 101240629
2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 22572510
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
bis[2-(2-methylprop-2-enoyloxy)ethyl] 2,5-dicarbonochloridoylbenzene-1,4-dicarboxylate
CID 3023460
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
(4-methoxy-3-oxopent-4-enyl) 3,5-diaminobenzoate
CID 154623649
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 3-hydroxybenzoate
CID 118331658
decyl 3,5-diaminobenzoate
CID 22501528

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate (CID 2306460) is 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate is C=C(C)C(=O)OCCOC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate?
The InChIKey is BZRAULNYWZRKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(2)12(16)18-3-4-19-13(17)9-5-10(14)7-11(15)6-9/h5-7H,1,3-4,14-15H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate?
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate has a molecular weight of 264.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate is sourced from PubChem (CID 2306460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).