1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene

C21H20N2 — CID 10590354

IUPAC1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene
SMILES[N-]=[N+]=Cc1ccccc1C1=C(/C=C/c2ccccc2)CCCC1
InChIInChI=1S/C21H20N2/c22-23-16-19-11-5-7-13-21(19)20-12-6-4-10-18(20)15-14-17-8-2-1-3-9-17/h1-3,5,7-9,11,13-16H,4,6,10,12H2/b15-14+
InChIKeyCMNWZDAVBSHALM-CCEZHUSRSA-N
MW300.41 g/mol
LogP5.38
Rot. Bonds4

About 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene

1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene (PubChem CID 10590354) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene
PubChem CID10590354
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene
SMILES[N-]=[N+]=Cc1ccccc1C1=C(/C=C/c2ccccc2)CCCC1
InChIInChI=1S/C21H20N2/c22-23-16-19-11-5-7-13-21(19)20-12-6-4-10-18(20)15-14-17-8-2-1-3-9-17/h1-3,5,7-9,11,13-16H,4,6,10,12H2/b15-14+
InChIKeyCMNWZDAVBSHALM-CCEZHUSRSA-N
XLogP5.38
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene?
The IUPAC name of 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene (CID 10590354) is 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene?
The canonical SMILES for 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene is [N-]=[N+]=Cc1ccccc1C1=C(/C=C/c2ccccc2)CCCC1.
What is the InChIKey of 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene?
The InChIKey is CMNWZDAVBSHALM-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H20N2/c22-23-16-19-11-5-7-13-21(19)20-12-6-4-10-18(20)15-14-17-8-2-1-3-9-17/h1-3,5,7-9,11,13-16H,4,6,10,12H2/b15-14+.
What are the key properties of 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene?
1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene has a molecular weight of 300.41 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazomethyl)-2-[2-[(E)-2-phenylethenyl]cyclohexen-1-yl]benzene is sourced from PubChem (CID 10590354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).