ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine

C12H19NO — CID 144718972

IUPACethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine
SMILESC=C(C)O/N=C1/C=CCC=CC1.CC
InChIInChI=1S/C10H13NO.C2H6/c1-9(2)12-11-10-7-5-3-4-6-8-10;1-2/h3,5-6,8H,1,4,7H2,2H3;1-2H3/b11-10+;
InChIKeyCPWVAGUGMGRUOI-ASTDGNLGSA-N
MW193.29 g/mol
LogP3.83
Rot. Bonds2

About ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine

ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine (PubChem CID 144718972) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine.

Molecular Properties

Compound Nameethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine
PubChem CID144718972
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Nameethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine
SMILESC=C(C)O/N=C1/C=CCC=CC1.CC
InChIInChI=1S/C10H13NO.C2H6/c1-9(2)12-11-10-7-5-3-4-6-8-10;1-2/h3,5-6,8H,1,4,7H2,2H3;1-2H3/b11-10+;
InChIKeyCPWVAGUGMGRUOI-ASTDGNLGSA-N
XLogP3.83
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,E)-N-methoxyoct-3-en-2-imine
CID 5371495
3-Hepten-2-one, O-methyloxime
CID 9601360
4-Hexen-3-one, O-methyloxime
CID 9601753
3-Octen-2-one, methyloxime
CID 9602880
N-ethoxyhept-5-en-2-imine
CID 59959747
3,6-dimethyl-4H-oxazine;ethane
CID 143399688
(Z,Z)-N-methoxyhept-3-en-2-imine
CID 172956625
3-Hepten-2-one O-methyl oxime
CID 534366
N-methoxyoct-3-en-2-imine
CID 580921
(Z,E)-N-methoxyhept-3-en-2-imine
CID 5362653
(Z,E)-N-methoxyhex-4-en-3-imine
CID 5365743
(E,E)-N-ethoxyhept-5-en-2-imine
CID 20666910

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
The IUPAC name of ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine (CID 144718972) is ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine.
What is the SMILES notation for ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
The canonical SMILES for ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine is C=C(C)O/N=C1/C=CCC=CC1.CC.
What is the InChIKey of ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
The InChIKey is CPWVAGUGMGRUOI-ASTDGNLGSA-N. The full InChI is InChI=1S/C10H13NO.C2H6/c1-9(2)12-11-10-7-5-3-4-6-8-10;1-2/h3,5-6,8H,1,4,7H2,2H3;1-2H3/b11-10+;.
What are the key properties of ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine?
ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine has a molecular weight of 193.29 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-prop-1-en-2-yloxycyclohepta-2,5-dien-1-imine is sourced from PubChem (CID 144718972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).