N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide

C14H16BrNO — CID 166408981

IUPACN-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide
SMILESC=CC(=O)NC1CCCc2ccc(Br)cc2C1
InChIInChI=1S/C14H16BrNO/c1-2-14(17)16-13-5-3-4-10-6-7-12(15)8-11(10)9-13/h2,6-8,13H,1,3-5,9H2,(H,16,17)
InChIKeyDIJNJSMDVKLQCY-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.00
Rot. Bonds2

About N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide

N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide (PubChem CID 166408981) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide
PubChem CID166408981
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC NameN-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide
SMILESC=CC(=O)NC1CCCc2ccc(Br)cc2C1
InChIInChI=1S/C14H16BrNO/c1-2-14(17)16-13-5-3-4-10-6-7-12(15)8-11(10)9-13/h2,6-8,13H,1,3-5,9H2,(H,16,17)
InChIKeyDIJNJSMDVKLQCY-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide?
The IUPAC name of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide (CID 166408981) is N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide.
What is the SMILES notation for N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide?
The canonical SMILES for N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide is C=CC(=O)NC1CCCc2ccc(Br)cc2C1.
What is the InChIKey of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide?
The InChIKey is DIJNJSMDVKLQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-2-14(17)16-13-5-3-4-10-6-7-12(15)8-11(10)9-13/h2,6-8,13H,1,3-5,9H2,(H,16,17).
What are the key properties of N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide?
N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide has a molecular weight of 294.19 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)prop-2-enamide is sourced from PubChem (CID 166408981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).