2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate

C18H22N2O3 — CID 159094001

IUPAC2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate
SMILESC=CC(=C)CN.C=CC(=C)CN1C(=O)c2ccccc2C1=O.O
InChIInChI=1S/C13H11NO2.C5H9N.H2O/c1-3-9(2)8-14-12(15)10-6-4-5-7-11(10)13(14)16;1-3-5(2)4-6;/h3-7H,1-2,8H2;3H,1-2,4,6H2;1H2
InChIKeyFRFQHJVOADQDBH-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.89
Rot. Bonds5

About 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate

2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate (PubChem CID 159094001) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate.

Molecular Properties

Compound Name2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate
PubChem CID159094001
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate
SMILESC=CC(=C)CN.C=CC(=C)CN1C(=O)c2ccccc2C1=O.O
InChIInChI=1S/C13H11NO2.C5H9N.H2O/c1-3-9(2)8-14-12(15)10-6-4-5-7-11(10)13(14)16;1-3-5(2)4-6;/h3-7H,1-2,8H2;3H,1-2,4,6H2;1H2
InChIKeyFRFQHJVOADQDBH-UHFFFAOYSA-N
XLogP1.89
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate?
The IUPAC name of 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate (CID 159094001) is 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate.
What is the SMILES notation for 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate?
The canonical SMILES for 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate is C=CC(=C)CN.C=CC(=C)CN1C(=O)c2ccccc2C1=O.O.
What is the InChIKey of 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate?
The InChIKey is FRFQHJVOADQDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C5H9N.H2O/c1-3-9(2)8-14-12(15)10-6-4-5-7-11(10)13(14)16;1-3-5(2)4-6;/h3-7H,1-2,8H2;3H,1-2,4,6H2;1H2.
What are the key properties of 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate?
2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate has a molecular weight of 314.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebut-3-en-1-amine;2-(2-methylidenebut-3-enyl)isoindole-1,3-dione;hydrate is sourced from PubChem (CID 159094001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).