(prop-2-enoylamino) 2-hydroxy-4-methylbenzoate

C11H11NO4 — CID 174452261

IUPAC(prop-2-enoylamino) 2-hydroxy-4-methylbenzoate
SMILESC=CC(=O)NOC(=O)c1ccc(C)cc1O
InChIInChI=1S/C11H11NO4/c1-3-10(14)12-16-11(15)8-5-4-7(2)6-9(8)13/h3-6,13H,1H2,2H3,(H,12,14)
InChIKeyLNRYGLYHHZVNMV-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.07
Rot. Bonds2

About (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate

(prop-2-enoylamino) 2-hydroxy-4-methylbenzoate (PubChem CID 174452261) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name(prop-2-enoylamino) 2-hydroxy-4-methylbenzoate
PubChem CID174452261
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(prop-2-enoylamino) 2-hydroxy-4-methylbenzoate
SMILESC=CC(=O)NOC(=O)c1ccc(C)cc1O
InChIInChI=1S/C11H11NO4/c1-3-10(14)12-16-11(15)8-5-4-7(2)6-9(8)13/h3-6,13H,1H2,2H3,(H,12,14)
InChIKeyLNRYGLYHHZVNMV-UHFFFAOYSA-N
XLogP1.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 2-hydroxy-4-methylbenzoate
CID 174368722
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
5-methyl-2-(prop-2-enoylamino)oxybenzoic acid
CID 141095075
[(2S)-1-amino-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568080
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567601
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
1-(2,4-dihydroxy-5-prop-2-enoylphenyl)prop-2-en-1-one
CID 90141470
2-hydroxy-4-methyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 82723944
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-[(E)-1-methoxyprop-1-enyl]-5-methylphenol
CID 130240719
(4-fluorophenyl)methyl 2-hydroxy-4-methylbenzoate
CID 7290825
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-hydroxy-4-methylbenzoate
CID 4222789

Frequently Asked Questions

What is the IUPAC name of (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate?
The IUPAC name of (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate (CID 174452261) is (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate?
The canonical SMILES for (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate is C=CC(=O)NOC(=O)c1ccc(C)cc1O.
What is the InChIKey of (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate?
The InChIKey is LNRYGLYHHZVNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-10(14)12-16-11(15)8-5-4-7(2)6-9(8)13/h3-6,13H,1H2,2H3,(H,12,14).
What are the key properties of (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate?
(prop-2-enoylamino) 2-hydroxy-4-methylbenzoate has a molecular weight of 221.21 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enoylamino) 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 174452261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).