azane;2-methylidene-4-phenylbut-3-enoic acid

C11H13NO2 — CID 173161880

IUPACazane;2-methylidene-4-phenylbut-3-enoic acid
SMILESC=C(C=Cc1ccccc1)C(=O)O.N
InChIInChI=1S/C11H10O2.H3N/c1-9(11(12)13)7-8-10-5-3-2-4-6-10;/h2-8H,1H2,(H,12,13);1H3
InChIKeyZNQZHHPIFRHBLT-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.50
Rot. Bonds3

About azane;2-methylidene-4-phenylbut-3-enoic acid

azane;2-methylidene-4-phenylbut-3-enoic acid (PubChem CID 173161880) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is azane;2-methylidene-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Nameazane;2-methylidene-4-phenylbut-3-enoic acid
PubChem CID173161880
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Nameazane;2-methylidene-4-phenylbut-3-enoic acid
SMILESC=C(C=Cc1ccccc1)C(=O)O.N
InChIInChI=1S/C11H10O2.H3N/c1-9(11(12)13)7-8-10-5-3-2-4-6-10;/h2-8H,1H2,(H,12,13);1H3
InChIKeyZNQZHHPIFRHBLT-UHFFFAOYSA-N
XLogP2.50
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-4-[4-(N-phenylanilino)phenyl]but-3-enoic acid
CID 154114481
azane;3-phenylprop-2-enoic acid
CID 66894546
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040

Frequently Asked Questions

What is the IUPAC name of azane;2-methylidene-4-phenylbut-3-enoic acid?
The IUPAC name of azane;2-methylidene-4-phenylbut-3-enoic acid (CID 173161880) is azane;2-methylidene-4-phenylbut-3-enoic acid.
What is the SMILES notation for azane;2-methylidene-4-phenylbut-3-enoic acid?
The canonical SMILES for azane;2-methylidene-4-phenylbut-3-enoic acid is C=C(C=Cc1ccccc1)C(=O)O.N.
What is the InChIKey of azane;2-methylidene-4-phenylbut-3-enoic acid?
The InChIKey is ZNQZHHPIFRHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2.H3N/c1-9(11(12)13)7-8-10-5-3-2-4-6-10;/h2-8H,1H2,(H,12,13);1H3.
What are the key properties of azane;2-methylidene-4-phenylbut-3-enoic acid?
azane;2-methylidene-4-phenylbut-3-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methylidene-4-phenylbut-3-enoic acid is sourced from PubChem (CID 173161880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).