7-(chloroamino)-3-methylisoquinoline-5,8-dione

C10H7ClN2O2 — CID 46879288

IUPAC7-(chloroamino)-3-methylisoquinoline-5,8-dione
SMILESCc1cc2c(cn1)C(=O)C(NCl)=CC2=O
InChIInChI=1S/C10H7ClN2O2/c1-5-2-6-7(4-12-5)10(15)8(13-11)3-9(6)14/h2-4,13H,1H3
InChIKeyVDPSJHCMNAIPRM-UHFFFAOYSA-N
MW222.63 g/mol
LogP1.40
Rot. Bonds1

About 7-(chloroamino)-3-methylisoquinoline-5,8-dione

7-(chloroamino)-3-methylisoquinoline-5,8-dione (PubChem CID 46879288) has the molecular formula C10H7ClN2O2 and a molecular weight of 222.63 g/mol. Its IUPAC name is 7-(chloroamino)-3-methylisoquinoline-5,8-dione.

Molecular Properties

Compound Name7-(chloroamino)-3-methylisoquinoline-5,8-dione
PubChem CID46879288
Molecular FormulaC10H7ClN2O2
Molecular Weight222.63 g/mol
Exact Mass222.02
IUPAC Name7-(chloroamino)-3-methylisoquinoline-5,8-dione
SMILESCc1cc2c(cn1)C(=O)C(NCl)=CC2=O
InChIInChI=1S/C10H7ClN2O2/c1-5-2-6-7(4-12-5)10(15)8(13-11)3-9(6)14/h2-4,13H,1H3
InChIKeyVDPSJHCMNAIPRM-UHFFFAOYSA-N
XLogP1.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(chloroamino)-3-methylisoquinoline-5,8-dione?
The IUPAC name of 7-(chloroamino)-3-methylisoquinoline-5,8-dione (CID 46879288) is 7-(chloroamino)-3-methylisoquinoline-5,8-dione.
What is the SMILES notation for 7-(chloroamino)-3-methylisoquinoline-5,8-dione?
The canonical SMILES for 7-(chloroamino)-3-methylisoquinoline-5,8-dione is Cc1cc2c(cn1)C(=O)C(NCl)=CC2=O.
What is the InChIKey of 7-(chloroamino)-3-methylisoquinoline-5,8-dione?
The InChIKey is VDPSJHCMNAIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2/c1-5-2-6-7(4-12-5)10(15)8(13-11)3-9(6)14/h2-4,13H,1H3.
What are the key properties of 7-(chloroamino)-3-methylisoquinoline-5,8-dione?
7-(chloroamino)-3-methylisoquinoline-5,8-dione has a molecular weight of 222.63 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloroamino)-3-methylisoquinoline-5,8-dione is sourced from PubChem (CID 46879288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).