azane;3-phenylprop-2-enoic acid

C9H14N2O2 — CID 66894546

IUPACazane;3-phenylprop-2-enoic acid
SMILESN.N.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.2H3N/c10-9(11)7-6-8-4-2-1-3-5-8;;/h1-7H,(H,10,11);2*1H3
InChIKeyCAGXLQSSSINXDX-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.11
Rot. Bonds2

About azane;3-phenylprop-2-enoic acid

azane;3-phenylprop-2-enoic acid (PubChem CID 66894546) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is azane;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameazane;3-phenylprop-2-enoic acid
PubChem CID66894546
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nameazane;3-phenylprop-2-enoic acid
SMILESN.N.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.2H3N/c10-9(11)7-6-8-4-2-1-3-5-8;;/h1-7H,(H,10,11);2*1H3
InChIKeyCAGXLQSSSINXDX-UHFFFAOYSA-N
XLogP2.11
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
ethanol;3-phenylprop-2-enoic acid
CID 158830805
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(2E,5E)-4-oxo-6-phenylhexa-2,5-dienoic acid
CID 14270149

Frequently Asked Questions

What is the IUPAC name of azane;3-phenylprop-2-enoic acid?
The IUPAC name of azane;3-phenylprop-2-enoic acid (CID 66894546) is azane;3-phenylprop-2-enoic acid.
What is the SMILES notation for azane;3-phenylprop-2-enoic acid?
The canonical SMILES for azane;3-phenylprop-2-enoic acid is N.N.O=C(O)C=Cc1ccccc1.
What is the InChIKey of azane;3-phenylprop-2-enoic acid?
The InChIKey is CAGXLQSSSINXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.2H3N/c10-9(11)7-6-8-4-2-1-3-5-8;;/h1-7H,(H,10,11);2*1H3.
What are the key properties of azane;3-phenylprop-2-enoic acid?
azane;3-phenylprop-2-enoic acid has a molecular weight of 182.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-phenylprop-2-enoic acid is sourced from PubChem (CID 66894546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).