ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate

C17H19NO — CID 145167469

IUPACethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate
SMILESC=CC1=C(N=C)c2cccc3cccc1c23.CC.O
InChIInChI=1S/C15H11N.C2H6.H2O/c1-3-11-12-8-4-6-10-7-5-9-13(14(10)12)15(11)16-2;1-2;/h3-9H,1-2H2;1-2H3;1H2
InChIKeyYCXCLHMHDWZHNF-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.11
Rot. Bonds2

About ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate

ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate (PubChem CID 145167469) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate.

Molecular Properties

Compound Nameethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate
PubChem CID145167469
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Nameethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate
SMILESC=CC1=C(N=C)c2cccc3cccc1c23.CC.O
InChIInChI=1S/C15H11N.C2H6.H2O/c1-3-11-12-8-4-6-10-7-5-9-13(14(10)12)15(11)16-2;1-2;/h3-9H,1-2H2;1-2H3;1H2
InChIKeyYCXCLHMHDWZHNF-UHFFFAOYSA-N
XLogP4.11
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate?
The IUPAC name of ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate (CID 145167469) is ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate.
What is the SMILES notation for ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate?
The canonical SMILES for ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate is C=CC1=C(N=C)c2cccc3cccc1c23.CC.O.
What is the InChIKey of ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate?
The InChIKey is YCXCLHMHDWZHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N.C2H6.H2O/c1-3-11-12-8-4-6-10-7-5-9-13(14(10)12)15(11)16-2;1-2;/h3-9H,1-2H2;1-2H3;1H2.
What are the key properties of ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate?
ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate has a molecular weight of 253.34 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-ethenylacenaphthylen-1-yl)methanimine;hydrate is sourced from PubChem (CID 145167469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).