6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione

C12H7ClN2O3 — CID 22623935

IUPAC6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESNc1c(Cl)cc2c3c(cccc13)C(=O)N(O)C2=O
InChIInChI=1S/C12H7ClN2O3/c13-8-4-7-9-5(10(8)14)2-1-3-6(9)11(16)15(18)12(7)17/h1-4,18H,14H2
InChIKeyIXMCQBAXWDLRMH-UHFFFAOYSA-N
MW262.65 g/mol
LogP2.06
Rot. Bonds

About 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione

6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione (PubChem CID 22623935) has the molecular formula C12H7ClN2O3 and a molecular weight of 262.65 g/mol. Its IUPAC name is 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione
PubChem CID22623935
Molecular FormulaC12H7ClN2O3
Molecular Weight262.65 g/mol
Exact Mass262.01
IUPAC Name6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione
SMILESNc1c(Cl)cc2c3c(cccc13)C(=O)N(O)C2=O
InChIInChI=1S/C12H7ClN2O3/c13-8-4-7-9-5(10(8)14)2-1-3-6(9)11(16)15(18)12(7)17/h1-4,18H,14H2
InChIKeyIXMCQBAXWDLRMH-UHFFFAOYSA-N
XLogP2.06
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione (CID 22623935) is 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione is Nc1c(Cl)cc2c3c(cccc13)C(=O)N(O)C2=O.
What is the InChIKey of 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is IXMCQBAXWDLRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3/c13-8-4-7-9-5(10(8)14)2-1-3-6(9)11(16)15(18)12(7)17/h1-4,18H,14H2.
What are the key properties of 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione?
6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 262.65 g/mol, XLogP of 2.06, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-hydroxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 22623935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).