N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide

C26H17ClN4O5 — CID 126003706

IUPACN-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c(Nc5ccccc5Cl)c([N+](=O)[O-])cc(c34)C2=O)cc1
InChIInChI=1S/C26H17ClN4O5/c1-14(32)28-15-9-11-16(12-10-15)30-25(33)18-6-4-5-17-23(18)19(26(30)34)13-22(31(35)36)24(17)29-21-8-3-2-7-20(21)27/h2-13,29H,1H3,(H,28,32)
InChIKeyQZCXHGYWLNNVHA-UHFFFAOYSA-N
MW500.90 g/mol
LogP5.90
Rot. Bonds5

About N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide

N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide (PubChem CID 126003706) has the molecular formula C26H17ClN4O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
PubChem CID126003706
Molecular FormulaC26H17ClN4O5
Molecular Weight500.90 g/mol
Exact Mass500.09
IUPAC NameN-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)c3cccc4c(Nc5ccccc5Cl)c([N+](=O)[O-])cc(c34)C2=O)cc1
InChIInChI=1S/C26H17ClN4O5/c1-14(32)28-15-9-11-16(12-10-15)30-25(33)18-6-4-5-17-23(18)19(26(30)34)13-22(31(35)36)24(17)29-21-8-3-2-7-20(21)27/h2-13,29H,1H3,(H,28,32)
InChIKeyQZCXHGYWLNNVHA-UHFFFAOYSA-N
XLogP5.90
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide (CID 126003706) is N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)c3cccc4c(Nc5ccccc5Cl)c([N+](=O)[O-])cc(c34)C2=O)cc1.
What is the InChIKey of N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?
The InChIKey is QZCXHGYWLNNVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O5/c1-14(32)28-15-9-11-16(12-10-15)30-25(33)18-6-4-5-17-23(18)19(26(30)34)13-22(31(35)36)24(17)29-21-8-3-2-7-20(21)27/h2-13,29H,1H3,(H,28,32).
What are the key properties of N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide?
N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide has a molecular weight of 500.90 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-chloroanilino)-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl]phenyl]acetamide is sourced from PubChem (CID 126003706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).