N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide

C17H13BrN2 — CID 163417941

IUPACN-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide
SMILESC=C/C=C(\N=CBr)n1c2ccccc2c2ccccc21
InChIInChI=1S/C17H13BrN2/c1-2-7-17(19-12-18)20-15-10-5-3-8-13(15)14-9-4-6-11-16(14)20/h2-12H,1H2/b17-7+,19-12?
InChIKeyAGAHVZNNNGMRIW-OHWIJAIHSA-N
MW325.21 g/mol
LogP5.20
Rot. Bonds3

About N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide

N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide (PubChem CID 163417941) has the molecular formula C17H13BrN2 and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide.

Molecular Properties

Compound NameN-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide
PubChem CID163417941
Molecular FormulaC17H13BrN2
Molecular Weight325.21 g/mol
Exact Mass324.03
IUPAC NameN-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide
SMILESC=C/C=C(\N=CBr)n1c2ccccc2c2ccccc21
InChIInChI=1S/C17H13BrN2/c1-2-7-17(19-12-18)20-15-10-5-3-8-13(15)14-9-4-6-11-16(14)20/h2-12H,1H2/b17-7+,19-12?
InChIKeyAGAHVZNNNGMRIW-OHWIJAIHSA-N
XLogP5.20
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.21
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide?
The IUPAC name of N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide (CID 163417941) is N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide.
What is the SMILES notation for N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide?
The canonical SMILES for N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide is C=C/C=C(\N=CBr)n1c2ccccc2c2ccccc21.
What is the InChIKey of N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide?
The InChIKey is AGAHVZNNNGMRIW-OHWIJAIHSA-N. The full InChI is InChI=1S/C17H13BrN2/c1-2-7-17(19-12-18)20-15-10-5-3-8-13(15)14-9-4-6-11-16(14)20/h2-12H,1H2/b17-7+,19-12?.
What are the key properties of N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide?
N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide has a molecular weight of 325.21 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-carbazol-9-ylbuta-1,3-dienyl]methanimidoyl bromide is sourced from PubChem (CID 163417941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).