4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid

C11H13NO3 — CID 88981104

IUPAC4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid
SMILESC=C(C)C(NO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO3/c1-7(2)10(12-15)8-3-5-9(6-4-8)11(13)14/h3-6,10,12,15H,1H2,2H3,(H,13,14)
InChIKeySPRBQIUISIPWKH-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.98
Rot. Bonds4

About 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid

4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid (PubChem CID 88981104) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid
PubChem CID88981104
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid
SMILESC=C(C)C(NO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H13NO3/c1-7(2)10(12-15)8-3-5-9(6-4-8)11(13)14/h3-6,10,12,15H,1H2,2H3,(H,13,14)
InChIKeySPRBQIUISIPWKH-UHFFFAOYSA-N
XLogP1.98
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethene;terephthalic acid
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4-(1-bromo-2-oxopropyl)benzoic acid
CID 130935678
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
terephthalic acid
CID 160582437
4-[(1E,6E)-4-[acetamido-(4-carboxyphenyl)methyl]-7-(4-carboxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzoic acid
CID 89473348
4-(3-acetamido-1,2-dihydroxypropyl)benzoic acid
CID 170829918
4-[4-(4-carboxyphenyl)-3-oxopentan-2-yl]benzoic acid
CID 67705641
4-acetyl(11C)benzoic acid
CID 11205952
acetic acid;cobalt;manganese;terephthalic acid
CID 174955175

Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid?
The IUPAC name of 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid (CID 88981104) is 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid.
What is the SMILES notation for 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid?
The canonical SMILES for 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid is C=C(C)C(NO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid?
The InChIKey is SPRBQIUISIPWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-7(2)10(12-15)8-3-5-9(6-4-8)11(13)14/h3-6,10,12,15H,1H2,2H3,(H,13,14).
What are the key properties of 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid?
4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxyamino)-2-methylprop-2-enyl]benzoic acid is sourced from PubChem (CID 88981104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).