5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine

C11H13N3O — CID 90868261

IUPAC5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(n2cnc(C)c2)=C(OC)C1
InChIInChI=1S/C11H13N3O/c1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h3-4,6-7,12H,5H2,1-2H3/b12-9+
InChIKeyKXOKUZYXHLNLKY-FMIVXFBMSA-N
MW203.25 g/mol
LogP1.99
Rot. Bonds2

About 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine

5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine (PubChem CID 90868261) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine
PubChem CID90868261
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC(n2cnc(C)c2)=C(OC)C1
InChIInChI=1S/C11H13N3O/c1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h3-4,6-7,12H,5H2,1-2H3/b12-9+
InChIKeyKXOKUZYXHLNLKY-FMIVXFBMSA-N
XLogP1.99
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-5-(2,4-dimethylimidazol-1-yl)-2-prop-1-en-2-yloxyhex-2-en-3-amine
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CID 71168015
6-bromo-3-methoxy-3-(4-methylimidazol-1-yl)-2H-pyridine
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CID 88996965
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CID 90702092
N-[1-methoxy-2-(4-methylimidazol-1-yl)buta-1,3-dienyl]methanimine
CID 90959919
O-[5-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-yl]hydroxylamine
CID 91474179
1-ethenyl-5-[(Z)-prop-1-enyl]imidazol-2-amine
CID 118448154
4-Methoxy-5-(4-methylimidazol-1-yl)hex-4-en-2-imine
CID 123241223
(Z)-4-methoxy-5-N-methylidene-5-(4-methylimidazol-1-yl)pent-4-ene-2,5-diimine
CID 123592458

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine?
The IUPAC name of 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine (CID 90868261) is 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine?
The canonical SMILES for 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC(n2cnc(C)c2)=C(OC)C1.
What is the InChIKey of 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine?
The InChIKey is KXOKUZYXHLNLKY-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8-6-14(7-13-8)10-4-3-9(12)5-11(10)15-2/h3-4,6-7,12H,5H2,1-2H3/b12-9+.
What are the key properties of 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine?
5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine has a molecular weight of 203.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 90868261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).