6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one

C21H16BrNO — CID 143383545

IUPAC6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one
SMILESC=Cc1ccc2ncc(-c3ccccc3)cc2c(=O)c1/C=C\CBr
InChIInChI=1S/C21H16BrNO/c1-2-15-10-11-20-19(21(24)18(15)9-6-12-22)13-17(14-23-20)16-7-4-3-5-8-16/h2-11,13-14H,1,12H2/b9-6-
InChIKeyDRCXTQGNTDXRBV-TWGQIWQCSA-N
MW378.27 g/mol
LogP5.31
Rot. Bonds4

About 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one

6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one (PubChem CID 143383545) has the molecular formula C21H16BrNO and a molecular weight of 378.27 g/mol. Its IUPAC name is 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one.

Molecular Properties

Compound Name6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one
PubChem CID143383545
Molecular FormulaC21H16BrNO
Molecular Weight378.27 g/mol
Exact Mass377.04
IUPAC Name6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one
SMILESC=Cc1ccc2ncc(-c3ccccc3)cc2c(=O)c1/C=C\CBr
InChIInChI=1S/C21H16BrNO/c1-2-15-10-11-20-19(21(24)18(15)9-6-12-22)13-17(14-23-20)16-7-4-3-5-8-16/h2-11,13-14H,1,12H2/b9-6-
InChIKeyDRCXTQGNTDXRBV-TWGQIWQCSA-N
XLogP5.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one?
The IUPAC name of 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one (CID 143383545) is 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one.
What is the SMILES notation for 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one?
The canonical SMILES for 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one is C=Cc1ccc2ncc(-c3ccccc3)cc2c(=O)c1/C=C\CBr.
What is the InChIKey of 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one?
The InChIKey is DRCXTQGNTDXRBV-TWGQIWQCSA-N. The full InChI is InChI=1S/C21H16BrNO/c1-2-15-10-11-20-19(21(24)18(15)9-6-12-22)13-17(14-23-20)16-7-4-3-5-8-16/h2-11,13-14H,1,12H2/b9-6-.
What are the key properties of 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one?
6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one has a molecular weight of 378.27 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-3-bromoprop-1-enyl]-7-ethenyl-3-phenylcyclohepta[b]pyridin-5-one is sourced from PubChem (CID 143383545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).