(E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine

C8H11NO — CID 10080467

IUPAC(E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine
SMILES[2H]C1C=CC=CC/C1=N\OC
InChIInChI=1S/C8H11NO/c1-10-9-8-6-4-2-3-5-7-8/h2-5H,6-7H2,1H3/i6D/b9-8-
InChIKeyYURKWPKDPCFTAI-RMFSQHAESA-N
MW138.19 g/mol
LogP1.89
Rot. Bonds1

About (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine

(E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine (PubChem CID 10080467) has the molecular formula C8H11NO and a molecular weight of 138.19 g/mol. Its IUPAC name is (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine.

Molecular Properties

Compound Name(E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine
PubChem CID10080467
Molecular FormulaC8H11NO
Molecular Weight138.19 g/mol
Exact Mass138.09
IUPAC Name(E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine
SMILES[2H]C1C=CC=CC/C1=N\OC
InChIInChI=1S/C8H11NO/c1-10-9-8-6-4-2-3-5-7-8/h2-5H,6-7H2,1H3/i6D/b9-8-
InChIKeyYURKWPKDPCFTAI-RMFSQHAESA-N
XLogP1.89
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-deuterio-N-methoxycyclohepta-3,5-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

CID 10011957
CID 10011957
CID 5371495
CID 5371495
CID 9601360
CID 9601360
CID 9601753
CID 9601753
CID 9602608
CID 9602608
CID 9602880
CID 9602880
CID 53763905
CID 53763905
CID 53893918
CID 53893918
CID 59959747
CID 59959747
CID 67439688
CID 67439688
CID 87328335
CID 87328335
CID 87864861
CID 87864861

Frequently Asked Questions

What is the IUPAC name of (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine?
The IUPAC name of (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine (CID 10080467) is (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine.
What is the SMILES notation for (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine?
The canonical SMILES for (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine is [2H]C1C=CC=CC/C1=N\OC.
What is the InChIKey of (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine?
The InChIKey is YURKWPKDPCFTAI-RMFSQHAESA-N. The full InChI is InChI=1S/C8H11NO/c1-10-9-8-6-4-2-3-5-7-8/h2-5H,6-7H2,1H3/i6D/b9-8-.
What are the key properties of (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine?
(E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine has a molecular weight of 138.19 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-deuterio-N-methoxycyclohepta-3,5-dien-1-imine is sourced from PubChem (CID 10080467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).