1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane

C16H23NO — CID 156809894

IUPAC1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane
SMILESCC.[H]/N=C1\C(CC2CC2)=CC(C(C)=O)=C\C1=C\C
InChIInChI=1S/C14H17NO.C2H6/c1-3-11-7-12(9(2)16)8-13(14(11)15)6-10-4-5-10;1-2/h3,7-8,10,15H,4-6H2,1-2H3;1-2H3/b11-3-,15-14-;
InChIKeyYOFGYSJODUWDSF-NNQAMFAMSA-N
MW245.37 g/mol
LogP4.23
Rot. Bonds3

About 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane

1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane (PubChem CID 156809894) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane
PubChem CID156809894
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane
SMILESCC.[H]/N=C1\C(CC2CC2)=CC(C(C)=O)=C\C1=C\C
InChIInChI=1S/C14H17NO.C2H6/c1-3-11-7-12(9(2)16)8-13(14(11)15)6-10-4-5-10;1-2/h3,7-8,10,15H,4-6H2,1-2H3;1-2H3/b11-3-,15-14-;
InChIKeyYOFGYSJODUWDSF-NNQAMFAMSA-N
XLogP4.23
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane?
The IUPAC name of 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane (CID 156809894) is 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane?
The canonical SMILES for 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane is CC.[H]/N=C1\C(CC2CC2)=CC(C(C)=O)=C\C1=C\C.
What is the InChIKey of 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane?
The InChIKey is YOFGYSJODUWDSF-NNQAMFAMSA-N. The full InChI is InChI=1S/C14H17NO.C2H6/c1-3-11-7-12(9(2)16)8-13(14(11)15)6-10-4-5-10;1-2/h3,7-8,10,15H,4-6H2,1-2H3;1-2H3/b11-3-,15-14-;.
What are the key properties of 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane?
1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane has a molecular weight of 245.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone;ethane is sourced from PubChem (CID 156809894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).