[(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol

C9H13NO2 — CID 89339936

IUPAC[(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol
SMILES[H]/N=C/[C@H]1C=CC(CO)=C[C@H]1OC
InChIInChI=1S/C9H13NO2/c1-12-9-4-7(6-11)2-3-8(9)5-10/h2-5,8-11H,6H2,1H3/b10-5+/t8-,9-/m1/s1
InChIKeyRDEBXAVNJWQRCQ-SDEVKPEUSA-N
MW167.21 g/mol
LogP0.76
Rot. Bonds3

About [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol

[(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol (PubChem CID 89339936) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol
PubChem CID89339936
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name[(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol
SMILES[H]/N=C/[C@H]1C=CC(CO)=C[C@H]1OC
InChIInChI=1S/C9H13NO2/c1-12-9-4-7(6-11)2-3-8(9)5-10/h2-5,8-11H,6H2,1H3/b10-5+/t8-,9-/m1/s1
InChIKeyRDEBXAVNJWQRCQ-SDEVKPEUSA-N
XLogP0.76
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol (CID 89339936) is [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol is [H]/N=C/[C@H]1C=CC(CO)=C[C@H]1OC.
What is the InChIKey of [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is RDEBXAVNJWQRCQ-SDEVKPEUSA-N. The full InChI is InChI=1S/C9H13NO2/c1-12-9-4-7(6-11)2-3-8(9)5-10/h2-5,8-11H,6H2,1H3/b10-5+/t8-,9-/m1/s1.
What are the key properties of [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol?
[(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 167.21 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-methanimidoyl-3-methoxycyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 89339936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).