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

C14H17NO — CID 156809895

IUPAC1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone
SMILES[H]/N=C1\C(CC2CC2)=CC(C(C)=O)=C\C1=C\C
InChIInChI=1S/C14H17NO/c1-3-11-7-12(9(2)16)8-13(14(11)15)6-10-4-5-10/h3,7-8,10,15H,4-6H2,1-2H3/b11-3-,15-14-
InChIKeyGXVAPEXYMTXPPR-YRIYYKRUSA-N
MW215.30 g/mol
LogP3.21
Rot. Bonds3

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

1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone (PubChem CID 156809895) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone
PubChem CID156809895
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone
SMILES[H]/N=C1\C(CC2CC2)=CC(C(C)=O)=C\C1=C\C
InChIInChI=1S/C14H17NO/c1-3-11-7-12(9(2)16)8-13(14(11)15)6-10-4-5-10/h3,7-8,10,15H,4-6H2,1-2H3/b11-3-,15-14-
InChIKeyGXVAPEXYMTXPPR-YRIYYKRUSA-N
XLogP3.21
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.21
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?
The IUPAC name of 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone (CID 156809895) is 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone.
What is the SMILES notation for 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone?
The canonical SMILES for 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone is [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?
The InChIKey is GXVAPEXYMTXPPR-YRIYYKRUSA-N. The full InChI is InChI=1S/C14H17NO/c1-3-11-7-12(9(2)16)8-13(14(11)15)6-10-4-5-10/h3,7-8,10,15H,4-6H2,1-2H3/b11-3-,15-14-.
What are the key properties of 1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone?
1-[(3Z)-5-(cyclopropylmethyl)-3-ethylidene-4-iminocyclohexa-1,5-dien-1-yl]ethanone has a molecular weight of 215.30 g/mol, XLogP of 3.21, 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 is sourced from PubChem (CID 156809895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).