(4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene

C16H17NO — CID 142207421

IUPAC(4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene
SMILESCC1=CC=C(OC/C2=C/C/C=N\C=C=C2)C=CC1
InChIInChI=1S/C16H17NO/c1-14-5-2-8-16(10-9-14)18-13-15-6-3-11-17-12-4-7-15/h2,6-12H,3,5,13H2,1H3/b15-6+,17-11-
InChIKeyMVPRPBAGOHJJSX-KNVHSINESA-N
MW239.32 g/mol
LogP3.86
Rot. Bonds3

About (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene

(4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene (PubChem CID 142207421) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene.

Molecular Properties

Compound Name(4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene
PubChem CID142207421
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene
SMILESCC1=CC=C(OC/C2=C/C/C=N\C=C=C2)C=CC1
InChIInChI=1S/C16H17NO/c1-14-5-2-8-16(10-9-14)18-13-15-6-3-11-17-12-4-7-15/h2,6-12H,3,5,13H2,1H3/b15-6+,17-11-
InChIKeyMVPRPBAGOHJJSX-KNVHSINESA-N
XLogP3.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene?
The IUPAC name of (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene (CID 142207421) is (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene.
What is the SMILES notation for (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene?
The canonical SMILES for (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene is CC1=CC=C(OC/C2=C/C/C=N\C=C=C2)C=CC1.
What is the InChIKey of (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene?
The InChIKey is MVPRPBAGOHJJSX-KNVHSINESA-N. The full InChI is InChI=1S/C16H17NO/c1-14-5-2-8-16(10-9-14)18-13-15-6-3-11-17-12-4-7-15/h2,6-12H,3,5,13H2,1H3/b15-6+,17-11-.
What are the key properties of (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene?
(4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene has a molecular weight of 239.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-[(4-methylcyclohepta-1,3,6-trien-1-yl)oxymethyl]-1-azacycloocta-1,4,6,7-tetraene is sourced from PubChem (CID 142207421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).