3-aminoprop-2-enamide;phenylboronic acid

C9H13BN2O3 — CID 175026153

IUPAC3-aminoprop-2-enamide;phenylboronic acid
SMILESNC=CC(N)=O.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.C3H6N2O/c8-7(9)6-4-2-1-3-5-6;4-2-1-3(5)6/h1-5,8-9H;1-2H,4H2,(H2,5,6)
InChIKeyAMGGKNKRPFHSEM-UHFFFAOYSA-N
MW208.03 g/mol
LogP-1.69
Rot. Bonds2

About 3-aminoprop-2-enamide;phenylboronic acid

3-aminoprop-2-enamide;phenylboronic acid (PubChem CID 175026153) has the molecular formula C9H13BN2O3 and a molecular weight of 208.03 g/mol. Its IUPAC name is 3-aminoprop-2-enamide;phenylboronic acid.

Molecular Properties

Compound Name3-aminoprop-2-enamide;phenylboronic acid
PubChem CID175026153
Molecular FormulaC9H13BN2O3
Molecular Weight208.03 g/mol
Exact Mass208.10
IUPAC Name3-aminoprop-2-enamide;phenylboronic acid
SMILESNC=CC(N)=O.OB(O)c1ccccc1
InChIInChI=1S/C6H7BO2.C3H6N2O/c8-7(9)6-4-2-1-3-5-6;4-2-1-3(5)6/h1-5,8-9H;1-2H,4H2,(H2,5,6)
InChIKeyAMGGKNKRPFHSEM-UHFFFAOYSA-N
XLogP-1.69
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.03
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenylboronic acid;propan-2-one
CID 175374589
ethane;phenylboronic acid
CID 54560949
acetaldehyde;ethane;phenylboronic acid
CID 90955598
phenylboronic acid;pyridine
CID 160947714
cyclopropene;phenylboronic acid
CID 175112144
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
3-(benzenesulfonyl)prop-2-enamide;dihydrochloride
CID 129105097
carbamic acid;naphthalene
CID 162082147
(Z)-3-anilinoprop-2-enamide
CID 143937122
3-phenylselanylprop-2-enamide
CID 73180686
(1Z)-3-phenylbuta-1,3-dien-1-amine
CID 118909189
(E)-N'-(benzenesulfonyl)but-2-enediamide
CID 22610827

Frequently Asked Questions

What is the IUPAC name of 3-aminoprop-2-enamide;phenylboronic acid?
The IUPAC name of 3-aminoprop-2-enamide;phenylboronic acid (CID 175026153) is 3-aminoprop-2-enamide;phenylboronic acid.
What is the SMILES notation for 3-aminoprop-2-enamide;phenylboronic acid?
The canonical SMILES for 3-aminoprop-2-enamide;phenylboronic acid is NC=CC(N)=O.OB(O)c1ccccc1.
What is the InChIKey of 3-aminoprop-2-enamide;phenylboronic acid?
The InChIKey is AMGGKNKRPFHSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BO2.C3H6N2O/c8-7(9)6-4-2-1-3-5-6;4-2-1-3(5)6/h1-5,8-9H;1-2H,4H2,(H2,5,6).
What are the key properties of 3-aminoprop-2-enamide;phenylboronic acid?
3-aminoprop-2-enamide;phenylboronic acid has a molecular weight of 208.03 g/mol, XLogP of -1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-2-enamide;phenylboronic acid is sourced from PubChem (CID 175026153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).