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

C17H15BrN2O4 — CID 146591578

IUPAC4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
SMILESNC(=O)OCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C17H15BrN2O4/c18-13-7-6-12-14-10(13)4-3-5-11(14)15(21)20(16(12)22)8-1-2-9-24-17(19)23/h3-7H,1-2,8-9H2,(H2,19,23)
InChIKeyDQICIOQFNFRNSO-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.07
Rot. Bonds5

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

4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate (PubChem CID 146591578) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate.

Molecular Properties

Compound Name4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
PubChem CID146591578
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
SMILESNC(=O)OCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C17H15BrN2O4/c18-13-7-6-12-14-10(13)4-3-5-11(14)15(21)20(16(12)22)8-1-2-9-24-17(19)23/h3-7H,1-2,8-9H2,(H2,19,23)
InChIKeyDQICIOQFNFRNSO-UHFFFAOYSA-N
XLogP3.07
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
CID 132575718
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
CID 56654880
6-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-[2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethyl]benzo[de]isoquinoline-1,3-dione
CID 165150092
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
CID 167611366
ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
CID 13084261
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 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate?
The IUPAC name of 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate (CID 146591578) is 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate.
What is the SMILES notation for 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate?
The canonical SMILES for 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate is NC(=O)OCCCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate?
The InChIKey is DQICIOQFNFRNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c18-13-7-6-12-14-10(13)4-3-5-11(14)15(21)20(16(12)22)8-1-2-9-24-17(19)23/h3-7H,1-2,8-9H2,(H2,19,23).
What are the key properties of 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate?
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate has a molecular weight of 391.22 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate is sourced from PubChem (CID 146591578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).