6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione

C18H8Cl2N4O6 — CID 4185912

IUPAC6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2ccc(Cl)c3c(Cl)ccc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H8Cl2N4O6/c19-11-4-2-9-15-10(3-5-12(20)16(11)15)18(26)22(17(9)25)21-13-6-1-8(23(27)28)7-14(13)24(29)30/h1-7,21H
InChIKeyLWOLYBKSQPFDKV-UHFFFAOYSA-N
MW447.19 g/mol
LogP4.59
Rot. Bonds4

About 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione

6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione (PubChem CID 4185912) has the molecular formula C18H8Cl2N4O6 and a molecular weight of 447.19 g/mol. Its IUPAC name is 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione
PubChem CID4185912
Molecular FormulaC18H8Cl2N4O6
Molecular Weight447.19 g/mol
Exact Mass445.98
IUPAC Name6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2ccc(Cl)c3c(Cl)ccc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H8Cl2N4O6/c19-11-4-2-9-15-10(3-5-12(20)16(11)15)18(26)22(17(9)25)21-13-6-1-8(23(27)28)7-14(13)24(29)30/h1-7,21H
InChIKeyLWOLYBKSQPFDKV-UHFFFAOYSA-N
XLogP4.59
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.19
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 633202
(1S,2R,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124775948
(1S,2S,6R,7S,8S,10R)-4-(2,4-dinitroanilino)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124775949
1-chloro-2,4-dinitrobenzene;diiodovanadium;N-methyl-2,4-dinitroaniline;triiodovanadium
CID 158112310
N-(6,7-dinitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 4022527
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
(2,4-dinitrophenyl)cyanamide
CID 12679048
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
2-(2,4-dinitroanilino)acetate
CID 4738135
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
CID 2838871
N,2-dichloro-4-nitroaniline
CID 57242965
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione (CID 4185912) is 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione is O=C1c2ccc(Cl)c3c(Cl)ccc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione?
The InChIKey is LWOLYBKSQPFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2N4O6/c19-11-4-2-9-15-10(3-5-12(20)16(11)15)18(26)22(17(9)25)21-13-6-1-8(23(27)28)7-14(13)24(29)30/h1-7,21H.
What are the key properties of 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione?
6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione has a molecular weight of 447.19 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4185912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).