2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione

C18H11N3O4S — CID 6144923

IUPAC2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccsc1/C=N\N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C18H11N3O4S/c1-10-7-8-26-15(10)9-19-20-17(22)12-4-2-3-11-14(21(24)25)6-5-13(16(11)12)18(20)23/h2-9H,1H3/b19-9-
InChIKeyQGDGYFSNBWVHNX-OCKHKDLRSA-N
MW365.37 g/mol
LogP3.75
Rot. Bonds3

About 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 6144923) has the molecular formula C18H11N3O4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID6144923
Molecular FormulaC18H11N3O4S
Molecular Weight365.37 g/mol
Exact Mass365.05
IUPAC Name2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCc1ccsc1/C=N\N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C18H11N3O4S/c1-10-7-8-26-15(10)9-19-20-17(22)12-4-2-3-11-14(21(24)25)6-5-13(16(11)12)18(20)23/h2-9H,1H3/b19-9-
InChIKeyQGDGYFSNBWVHNX-OCKHKDLRSA-N
XLogP3.75
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 6144923) is 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is Cc1ccsc1/C=N\N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is QGDGYFSNBWVHNX-OCKHKDLRSA-N. The full InChI is InChI=1S/C18H11N3O4S/c1-10-7-8-26-15(10)9-19-20-17(22)12-4-2-3-11-14(21(24)25)6-5-13(16(11)12)18(20)23/h2-9H,1H3/b19-9-.
What are the key properties of 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 365.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 6144923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).