1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione

C18H10ClNO4 — CID 135578215

IUPAC1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione
SMILESCc1cnc(Cl)c2c1C(=O)c1c(c(O)c3ccccc3c1O)C2=O
InChIInChI=1S/C18H10ClNO4/c1-7-6-20-18(19)13-10(7)16(23)11-12(17(13)24)15(22)9-5-3-2-4-8(9)14(11)21/h2-6,21-22H,1H3
InChIKeyWQPJNOFOTIJGMQ-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.38
Rot. Bonds

About 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione

1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione (PubChem CID 135578215) has the molecular formula C18H10ClNO4 and a molecular weight of 339.73 g/mol. Its IUPAC name is 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione.

Molecular Properties

Compound Name1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione
PubChem CID135578215
Molecular FormulaC18H10ClNO4
Molecular Weight339.73 g/mol
Exact Mass339.03
IUPAC Name1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione
SMILESCc1cnc(Cl)c2c1C(=O)c1c(c(O)c3ccccc3c1O)C2=O
InChIInChI=1S/C18H10ClNO4/c1-7-6-20-18(19)13-10(7)16(23)11-12(17(13)24)15(22)9-5-3-2-4-8(9)14(11)21/h2-6,21-22H,1H3
InChIKeyWQPJNOFOTIJGMQ-UHFFFAOYSA-N
XLogP3.38
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione?
The IUPAC name of 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione (CID 135578215) is 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione.
What is the SMILES notation for 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione?
The canonical SMILES for 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione is Cc1cnc(Cl)c2c1C(=O)c1c(c(O)c3ccccc3c1O)C2=O.
What is the InChIKey of 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione?
The InChIKey is WQPJNOFOTIJGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClNO4/c1-7-6-20-18(19)13-10(7)16(23)11-12(17(13)24)15(22)9-5-3-2-4-8(9)14(11)21/h2-6,21-22H,1H3.
What are the key properties of 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione?
1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione has a molecular weight of 339.73 g/mol, XLogP of 3.38, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,11-dihydroxy-4-methylnaphtho[2,3-g]isoquinoline-5,12-dione is sourced from PubChem (CID 135578215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).