N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide

C19H17BrN2O3 — CID 132575718

IUPACN-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C19H17BrN2O3/c1-2-16(23)21-10-3-4-11-22-18(24)13-7-5-6-12-15(20)9-8-14(17(12)13)19(22)25/h2,5-9H,1,3-4,10-11H2,(H,21,23)
InChIKeyOQHIPMONYWTRHP-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.28
Rot. Bonds6

About N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide

N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide (PubChem CID 132575718) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
PubChem CID132575718
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC NameN-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
SMILESC=CC(=O)NCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C19H17BrN2O3/c1-2-16(23)21-10-3-4-11-22-18(24)13-7-5-6-12-15(20)9-8-14(17(12)13)19(22)25/h2,5-9H,1,3-4,10-11H2,(H,21,23)
InChIKeyOQHIPMONYWTRHP-UHFFFAOYSA-N
XLogP3.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]ethyl]prop-2-enamide
CID 178067786
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione
CID 155520429
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
6-[1,3-dioxo-6-(propylamino)benzo[de]isoquinolin-2-yl]-N-hydroxyhexanamide
CID 155537473
2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
CID 58690478
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
CID 7728318
6-bromo-2-(2-hydroperoxy-3-methylbut-3-enyl)benzo[de]isoquinoline-1,3-dione
CID 15872212

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide?
The IUPAC name of N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide (CID 132575718) is N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide.
What is the SMILES notation for N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide?
The canonical SMILES for N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide is C=CC(=O)NCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide?
The InChIKey is OQHIPMONYWTRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-2-16(23)21-10-3-4-11-22-18(24)13-7-5-6-12-15(20)9-8-14(17(12)13)19(22)25/h2,5-9H,1,3-4,10-11H2,(H,21,23).
What are the key properties of N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide?
N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide has a molecular weight of 401.26 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide is sourced from PubChem (CID 132575718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).