6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione

C14H9BrN2O4 — CID 175028742

IUPAC6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2ccc(Br)c3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C14H9BrN2O4/c1-2-16-13(18)7-3-5-9(15)12-10(17(20)21)6-4-8(11(7)12)14(16)19/h3-6H,2H2,1H3
InChIKeyKEKYGTWOHUWPKA-UHFFFAOYSA-N
MW349.14 g/mol
LogP3.13
Rot. Bonds2

About 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione

6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 175028742) has the molecular formula C14H9BrN2O4 and a molecular weight of 349.14 g/mol. Its IUPAC name is 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID175028742
Molecular FormulaC14H9BrN2O4
Molecular Weight349.14 g/mol
Exact Mass347.97
IUPAC Name6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2ccc(Br)c3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C14H9BrN2O4/c1-2-16-13(18)7-3-5-9(15)12-10(17(20)21)6-4-8(11(7)12)14(16)19/h3-6H,2H2,1H3
InChIKeyKEKYGTWOHUWPKA-UHFFFAOYSA-N
XLogP3.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 160765942
2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 139255366
13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58709206
6-(2-bromo-4,5-dimethylanilino)-2-ethyl-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 126002765
2,10-dibromo-6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 59861072
7,18-dimethyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;7-ethyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 159800215
ethanamine;13-ethyl-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 159800155
2-(2,6-dimethylphenyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 3944051
6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione
CID 134941631
1-ethyl-5,7-dinitroindole-2,3-dione
CID 19772341
6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;methane;bis(N-methyl-N-phenylaniline)
CID 158691973
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione (CID 175028742) is 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2ccc(Br)c3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is KEKYGTWOHUWPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4/c1-2-16-13(18)7-3-5-9(15)12-10(17(20)21)6-4-8(11(7)12)14(16)19/h3-6H,2H2,1H3.
What are the key properties of 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione?
6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 349.14 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-7-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 175028742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).