(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate

C14H16ClNO4 — CID 10968509

IUPAC(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C14H16ClNO4/c1-4-7-19-13(18)14(2,3)20-12(17)10-8-9(16)5-6-11(10)15/h4-6,8H,1,7,16H2,2-3H3
InChIKeyRGPKEFLHWNRAPS-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.59
Rot. Bonds5

About (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate

(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate (PubChem CID 10968509) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate
PubChem CID10968509
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C14H16ClNO4/c1-4-7-19-13(18)14(2,3)20-12(17)10-8-9(16)5-6-11(10)15/h4-6,8H,1,7,16H2,2-3H3
InChIKeyRGPKEFLHWNRAPS-UHFFFAOYSA-N
XLogP2.59
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-[1-methyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]benzoate
CID 69341678
methyl 5-amino-2-chlorobenzoate
CID 5200412
prop-2-enyl 2-acetyl-4-aminobenzoate
CID 70486883
4-amino-2-prop-2-enoxycarbonylbenzoic acid
CID 54562538
ethoxymethyl 5-amino-2-chlorobenzoate
CID 65369551
(2,4,6-trimethylphenyl)methyl 5-amino-2-chlorobenzoate
CID 62548299
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
prop-2-enyl 3-(4-amino-2-methoxyphenoxy)-2-hydroxy-2-methylpropanoate
CID 58423532
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321456
5-amino-2-chloro-N-(2,2-dimethylpropyl)benzamide
CID 61166278
tert-butyl 5-amino-2-(2-oxoethyl)benzoate
CID 171619426

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate?
The IUPAC name of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate (CID 10968509) is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate.
What is the SMILES notation for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate?
The canonical SMILES for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate is C=CCOC(=O)C(C)(C)OC(=O)c1cc(N)ccc1Cl.
What is the InChIKey of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate?
The InChIKey is RGPKEFLHWNRAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-4-7-19-13(18)14(2,3)20-12(17)10-8-9(16)5-6-11(10)15/h4-6,8H,1,7,16H2,2-3H3.
What are the key properties of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate?
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate has a molecular weight of 297.74 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 5-amino-2-chlorobenzoate is sourced from PubChem (CID 10968509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).