6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one

C20H20Cl2N2O4Sn — CID 159960393

IUPAC6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one
SMILESCC1CC(=O)c2cc(N)ccc21.CC1CC(=O)c2cc([N+](=O)[O-])ccc21.Cl[Sn]Cl
InChIInChI=1S/C10H9NO3.C10H11NO.2ClH.Sn/c1-6-4-10(12)9-5-7(11(13)14)2-3-8(6)9;1-6-4-10(12)9-5-7(11)2-3-8(6)9;;;/h2-3,5-6H,4H2,1H3;2-3,5-6H,4,11H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyODGDJAUPDZNCCS-UHFFFAOYSA-L
MW542.01 g/mol
LogP5.24
Rot. Bonds1

About 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one

6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one (PubChem CID 159960393) has the molecular formula C20H20Cl2N2O4Sn and a molecular weight of 542.01 g/mol. Its IUPAC name is 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one
PubChem CID159960393
Molecular FormulaC20H20Cl2N2O4Sn
Molecular Weight542.01 g/mol
Exact Mass541.98
IUPAC Name6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one
SMILESCC1CC(=O)c2cc(N)ccc21.CC1CC(=O)c2cc([N+](=O)[O-])ccc21.Cl[Sn]Cl
InChIInChI=1S/C10H9NO3.C10H11NO.2ClH.Sn/c1-6-4-10(12)9-5-7(11(13)14)2-3-8(6)9;1-6-4-10(12)9-5-7(11)2-3-8(6)9;;;/h2-3,5-6H,4H2,1H3;2-3,5-6H,4,11H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyODGDJAUPDZNCCS-UHFFFAOYSA-L
XLogP5.24
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-7-nitrofluoren-9-ylidene)hydroxylamine
CID 3921876
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 154621928
4-methyl-6-nitro-1,2,3,4-tetrahydroquinoline
CID 18367059
methanamine;4-nitroaniline
CID 22708932
cyclopropane;3-nitroaniline
CID 175468087
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846
2-methyl-3-(2-methyl-5-nitrophenyl)cyclobutan-1-one
CID 81415080
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one?
The IUPAC name of 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one (CID 159960393) is 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one is CC1CC(=O)c2cc(N)ccc21.CC1CC(=O)c2cc([N+](=O)[O-])ccc21.Cl[Sn]Cl.
What is the InChIKey of 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one?
The InChIKey is ODGDJAUPDZNCCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H9NO3.C10H11NO.2ClH.Sn/c1-6-4-10(12)9-5-7(11(13)14)2-3-8(6)9;1-6-4-10(12)9-5-7(11)2-3-8(6)9;;;/h2-3,5-6H,4H2,1H3;2-3,5-6H,4,11H2,1H3;2*1H;/q;;;;+2/p-2.
What are the key properties of 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one?
6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one has a molecular weight of 542.01 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-2,3-dihydroinden-1-one;dichlorotin;3-methyl-6-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 159960393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).