2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione

C22H18N4O5 — CID 3905824

IUPAC2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCN(CCO)c1ccc(C=NN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C22H18N4O5/c1-24(11-12-27)15-7-5-14(6-8-15)13-23-25-21(28)17-4-2-3-16-19(26(30)31)10-9-18(20(16)17)22(25)29/h2-10,13,27H,11-12H2,1H3
InChIKeyZABHXNFOYWBNDB-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.81
Rot. Bonds6

About 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 3905824) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID3905824
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCN(CCO)c1ccc(C=NN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C22H18N4O5/c1-24(11-12-27)15-7-5-14(6-8-15)13-23-25-21(28)17-4-2-3-16-19(26(30)31)10-9-18(20(16)17)22(25)29/h2-10,13,27H,11-12H2,1H3
InChIKeyZABHXNFOYWBNDB-UHFFFAOYSA-N
XLogP2.81
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 3905824) is 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is CN(CCO)c1ccc(C=NN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is ZABHXNFOYWBNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-24(11-12-27)15-7-5-14(6-8-15)13-23-25-21(28)17-4-2-3-16-19(26(30)31)10-9-18(20(16)17)22(25)29/h2-10,13,27H,11-12H2,1H3.
What are the key properties of 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 418.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3905824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).