2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate

C11H12NO3- — CID 45089232

IUPAC2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
SMILESC/C=C(\CO)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C11H13NO3/c1-2-8(7-13)12-10-6-4-3-5-9(10)11(14)15/h2-6,12-13H,7H2,1H3,(H,14,15)/p-1/b8-2+
InChIKeySQSRAJTXCXRAFB-KRXBUXKQSA-M
MW206.22 g/mol
LogP0.36
Rot. Bonds4

About 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate

2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate (PubChem CID 45089232) has the molecular formula C11H12NO3- and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
PubChem CID45089232
Molecular FormulaC11H12NO3-
Molecular Weight206.22 g/mol
Exact Mass206.08
IUPAC Name2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
SMILESC/C=C(\CO)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C11H13NO3/c1-2-8(7-13)12-10-6-4-3-5-9(10)11(14)15/h2-6,12-13H,7H2,1H3,(H,14,15)/p-1/b8-2+
InChIKeySQSRAJTXCXRAFB-KRXBUXKQSA-M
XLogP0.36
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-acetamidobenzoate
CID 23702638
2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799
zinc bis(2-benzamidobenzoate)
CID 67586546
2-[[(2R)-2-methylbutanoyl]amino]benzoate
CID 6978566
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858
2-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
CID 7784504
2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
CID 4097016
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
2-[(2-methylfuran-3-carbonyl)amino]benzoate
CID 2225644
2-[[4-(benzylsulfanylmethyl)benzoyl]amino]benzoate
CID 6980992
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate?
The IUPAC name of 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate (CID 45089232) is 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate.
What is the SMILES notation for 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate?
The canonical SMILES for 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate is C/C=C(\CO)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate?
The InChIKey is SQSRAJTXCXRAFB-KRXBUXKQSA-M. The full InChI is InChI=1S/C11H13NO3/c1-2-8(7-13)12-10-6-4-3-5-9(10)11(14)15/h2-6,12-13H,7H2,1H3,(H,14,15)/p-1/b8-2+.
What are the key properties of 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate?
2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate has a molecular weight of 206.22 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate is sourced from PubChem (CID 45089232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).