prop-2-enyl 2-acetyl-4-aminobenzoate

C12H13NO3 — CID 70486883

IUPACprop-2-enyl 2-acetyl-4-aminobenzoate
SMILESC=CCOC(=O)c1ccc(N)cc1C(C)=O
InChIInChI=1S/C12H13NO3/c1-3-6-16-12(15)10-5-4-9(13)7-11(10)8(2)14/h3-5,7H,1,6,13H2,2H3
InChIKeyICLXEDQTQGIVJO-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.81
Rot. Bonds4

About prop-2-enyl 2-acetyl-4-aminobenzoate

prop-2-enyl 2-acetyl-4-aminobenzoate (PubChem CID 70486883) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is prop-2-enyl 2-acetyl-4-aminobenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-acetyl-4-aminobenzoate
PubChem CID70486883
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameprop-2-enyl 2-acetyl-4-aminobenzoate
SMILESC=CCOC(=O)c1ccc(N)cc1C(C)=O
InChIInChI=1S/C12H13NO3/c1-3-6-16-12(15)10-5-4-9(13)7-11(10)8(2)14/h3-5,7H,1,6,13H2,2H3
InChIKeyICLXEDQTQGIVJO-UHFFFAOYSA-N
XLogP1.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
ethyl 2-acetyl-4-aminobenzoate
CID 70477143
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
prop-2-enyl 4-[(4-amino-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate
CID 153496258
bis(prop-2-enyl) 2,3-bis(prop-2-enyl)benzene-1,4-dicarboxylate
CID 18996410
1-(2-acetyl-4-aminophenyl)-2-methylpropan-1-one
CID 177054609
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate
CID 10968509
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927
prop-2-enyl 2-amino-4,5-dimethoxybenzoate
CID 19432548
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
4-(3-carboxy-4-prop-2-enoxycarbonylphenoxy)phthalic acid
CID 67815012

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-acetyl-4-aminobenzoate?
The IUPAC name of prop-2-enyl 2-acetyl-4-aminobenzoate (CID 70486883) is prop-2-enyl 2-acetyl-4-aminobenzoate.
What is the SMILES notation for prop-2-enyl 2-acetyl-4-aminobenzoate?
The canonical SMILES for prop-2-enyl 2-acetyl-4-aminobenzoate is C=CCOC(=O)c1ccc(N)cc1C(C)=O.
What is the InChIKey of prop-2-enyl 2-acetyl-4-aminobenzoate?
The InChIKey is ICLXEDQTQGIVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-6-16-12(15)10-5-4-9(13)7-11(10)8(2)14/h3-5,7H,1,6,13H2,2H3.
What are the key properties of prop-2-enyl 2-acetyl-4-aminobenzoate?
prop-2-enyl 2-acetyl-4-aminobenzoate has a molecular weight of 219.24 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-acetyl-4-aminobenzoate is sourced from PubChem (CID 70486883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).