[(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene

C16H14IN3 — CID 167046644

IUPAC[(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene
SMILES[H]/N=N/C1=C(\C)c2ccccc2CN(I)c2ccccc21
InChIInChI=1S/C16H14IN3/c1-11-13-7-3-2-6-12(13)10-20(17)15-9-5-4-8-14(15)16(11)19-18/h2-9,18H,10H2,1H3/b16-11+,19-18+
InChIKeyOFCDEXJJRCJQKR-FLXQFUDPSA-N
MW375.21 g/mol
LogP5.28
Rot. Bonds1

About [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene

[(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene (PubChem CID 167046644) has the molecular formula C16H14IN3 and a molecular weight of 375.21 g/mol. Its IUPAC name is [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene.

Molecular Properties

Compound Name[(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene
PubChem CID167046644
Molecular FormulaC16H14IN3
Molecular Weight375.21 g/mol
Exact Mass375.02
IUPAC Name[(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene
SMILES[H]/N=N/C1=C(\C)c2ccccc2CN(I)c2ccccc21
InChIInChI=1S/C16H14IN3/c1-11-13-7-3-2-6-12(13)10-20(17)15-9-5-4-8-14(15)16(11)19-18/h2-9,18H,10H2,1H3/b16-11+,19-18+
InChIKeyOFCDEXJJRCJQKR-FLXQFUDPSA-N
XLogP5.28
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.21
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 3696
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CID 67534
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CID 299322
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CID 11164446
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CID 207672
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CID 69192
CID 69192
CID 3047746
CID 3047746
CID 5152025
CID 5152025
CID 44399386
CID 44399386
CID 610577
CID 610577
CID 206951
CID 206951
CID 216255
CID 216255

Frequently Asked Questions

What is the IUPAC name of [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene?
The IUPAC name of [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene (CID 167046644) is [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene.
What is the SMILES notation for [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene?
The canonical SMILES for [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene is [H]/N=N/C1=C(\C)c2ccccc2CN(I)c2ccccc21.
What is the InChIKey of [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene?
The InChIKey is OFCDEXJJRCJQKR-FLXQFUDPSA-N. The full InChI is InChI=1S/C16H14IN3/c1-11-13-7-3-2-6-12(13)10-20(17)15-9-5-4-8-14(15)16(11)19-18/h2-9,18H,10H2,1H3/b16-11+,19-18+.
What are the key properties of [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene?
[(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene has a molecular weight of 375.21 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(11E)-5-iodo-11-methyl-6H-benzo[c][1]benzazocin-12-yl]diazene is sourced from PubChem (CID 167046644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).