N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide

C20H13N3O5 — CID 1107054

IUPACN-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H13N3O5/c1-11(24)21-12-5-7-13(8-6-12)22-19(25)15-4-2-3-14-17(23(27)28)10-9-16(18(14)15)20(22)26/h2-10H,1H3,(H,21,24)
InChIKeyMUXUDKOBLXKSNI-UHFFFAOYSA-N
MW375.34 g/mol
LogP3.51
Rot. Bonds3

About N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide

N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide (PubChem CID 1107054) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide
PubChem CID1107054
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC NameN-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
InChIInChI=1S/C20H13N3O5/c1-11(24)21-12-5-7-13(8-6-12)22-19(25)15-4-2-3-14-17(23(27)28)10-9-16(18(14)15)20(22)26/h2-10H,1H3,(H,21,24)
InChIKeyMUXUDKOBLXKSNI-UHFFFAOYSA-N
XLogP3.51
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide (CID 1107054) is N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1.
What is the InChIKey of N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide?
The InChIKey is MUXUDKOBLXKSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c1-11(24)21-12-5-7-13(8-6-12)22-19(25)15-4-2-3-14-17(23(27)28)10-9-16(18(14)15)20(22)26/h2-10H,1H3,(H,21,24).
What are the key properties of N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide?
N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide has a molecular weight of 375.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide is sourced from PubChem (CID 1107054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).