(2-amino-3-prop-2-enoylphenyl)boronic acid

C9H10BNO3 — CID 91082568

IUPAC(2-amino-3-prop-2-enoylphenyl)boronic acid
SMILESC=CC(=O)c1cccc(B(O)O)c1N
InChIInChI=1S/C9H10BNO3/c1-2-8(12)6-4-3-5-7(9(6)11)10(13)14/h2-5,13-14H,1,11H2
InChIKeyXOCYDWJQRKIAKH-UHFFFAOYSA-N
MW191.00 g/mol
LogP-0.68
Rot. Bonds3

About (2-amino-3-prop-2-enoylphenyl)boronic acid

(2-amino-3-prop-2-enoylphenyl)boronic acid (PubChem CID 91082568) has the molecular formula C9H10BNO3 and a molecular weight of 191.00 g/mol. Its IUPAC name is (2-amino-3-prop-2-enoylphenyl)boronic acid.

Molecular Properties

Compound Name(2-amino-3-prop-2-enoylphenyl)boronic acid
PubChem CID91082568
Molecular FormulaC9H10BNO3
Molecular Weight191.00 g/mol
Exact Mass191.08
IUPAC Name(2-amino-3-prop-2-enoylphenyl)boronic acid
SMILESC=CC(=O)c1cccc(B(O)O)c1N
InChIInChI=1S/C9H10BNO3/c1-2-8(12)6-4-3-5-7(9(6)11)10(13)14/h2-5,13-14H,1,11H2
InChIKeyXOCYDWJQRKIAKH-UHFFFAOYSA-N
XLogP-0.68
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.00
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3-prop-2-enoylphenyl)boronic acid?
The IUPAC name of (2-amino-3-prop-2-enoylphenyl)boronic acid (CID 91082568) is (2-amino-3-prop-2-enoylphenyl)boronic acid.
What is the SMILES notation for (2-amino-3-prop-2-enoylphenyl)boronic acid?
The canonical SMILES for (2-amino-3-prop-2-enoylphenyl)boronic acid is C=CC(=O)c1cccc(B(O)O)c1N.
What is the InChIKey of (2-amino-3-prop-2-enoylphenyl)boronic acid?
The InChIKey is XOCYDWJQRKIAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO3/c1-2-8(12)6-4-3-5-7(9(6)11)10(13)14/h2-5,13-14H,1,11H2.
What are the key properties of (2-amino-3-prop-2-enoylphenyl)boronic acid?
(2-amino-3-prop-2-enoylphenyl)boronic acid has a molecular weight of 191.00 g/mol, XLogP of -0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-prop-2-enoylphenyl)boronic acid is sourced from PubChem (CID 91082568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).