6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

C22H18ClN3O5 — CID 9499456

IUPAC6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCOCCCN1C(=O)c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C22H18ClN3O5/c1-31-10-4-9-25-21(27)16-8-3-7-15-19(16)17(22(25)28)12-18(26(29)30)20(15)24-14-6-2-5-13(23)11-14/h2-3,5-8,11-12,24H,4,9-10H2,1H3
InChIKeyVNXSGKTYAZXUCA-UHFFFAOYSA-N
MW439.86 g/mol
LogP4.78
Rot. Bonds7

About 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione

6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 9499456) has the molecular formula C22H18ClN3O5 and a molecular weight of 439.86 g/mol. Its IUPAC name is 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID9499456
Molecular FormulaC22H18ClN3O5
Molecular Weight439.86 g/mol
Exact Mass439.09
IUPAC Name6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCOCCCN1C(=O)c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c23)C1=O
InChIInChI=1S/C22H18ClN3O5/c1-31-10-4-9-25-21(27)16-8-3-7-15-19(16)17(22(25)28)12-18(26(29)30)20(15)24-14-6-2-5-13(23)11-14/h2-3,5-8,11-12,24H,4,9-10H2,1H3
InChIKeyVNXSGKTYAZXUCA-UHFFFAOYSA-N
XLogP4.78
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 9499456) is 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is COCCCN1C(=O)c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c23)C1=O.
What is the InChIKey of 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is VNXSGKTYAZXUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5/c1-31-10-4-9-25-21(27)16-8-3-7-15-19(16)17(22(25)28)12-18(26(29)30)20(15)24-14-6-2-5-13(23)11-14/h2-3,5-8,11-12,24H,4,9-10H2,1H3.
What are the key properties of 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione?
6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 439.86 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroanilino)-2-(3-methoxypropyl)-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 9499456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).