ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C11H12N4O3S — CID 143974370

IUPACethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC.Cn1c2cc([N+](=O)[O-])sc2c2cn[nH]c(=O)c21
InChIInChI=1S/C9H6N4O3S.C2H6/c1-12-5-2-6(13(15)16)17-8(5)4-3-10-11-9(14)7(4)12;1-2/h2-3H,1H3,(H,11,14);1-2H3
InChIKeyHKOIYADLTFNABT-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.41
Rot. Bonds1

About ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 143974370) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Nameethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID143974370
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Nameethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCC.Cn1c2cc([N+](=O)[O-])sc2c2cn[nH]c(=O)c21
InChIInChI=1S/C9H6N4O3S.C2H6/c1-12-5-2-6(13(15)16)17-8(5)4-3-10-11-9(14)7(4)12;1-2/h2-3H,1H3,(H,11,14);1-2H3
InChIKeyHKOIYADLTFNABT-UHFFFAOYSA-N
XLogP2.41
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
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'}

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Related Compounds

7-methyl-4-methylsulfanyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 156656208
5-methyl-3H-pyridazino[4,5-b]indol-4-one
CID 3056946
5,7-dimethyl-3H-pyridazino[4,5-b]indol-4-one
CID 162683751
4-[(4-fluoro-1H-pyrazol-5-yl)methyl]-7-methyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 149329400
7-methyl-4-[(1-methylpyrazol-3-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 147899088
7-methyl-4-methylsulfanyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one;7-methyl-4-methylsulfinyl-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 158693157
6-nitro-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298464
4-nitro-6-propan-2-yl-1H-indazole
CID 24729319
10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46925963
1,9-dimethyl-3-nitropyrido[3,4-b]indole
CID 135060305
1-methyl-5-nitro-2H-pyrazolo[3,4-b]pyridin-3-one
CID 67989684
5-chloro-4-methyl-1H-pyridazin-6-one;ethane
CID 143900026

Frequently Asked Questions

What is the IUPAC name of ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 143974370) is ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CC.Cn1c2cc([N+](=O)[O-])sc2c2cn[nH]c(=O)c21.
What is the InChIKey of ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is HKOIYADLTFNABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O3S.C2H6/c1-12-5-2-6(13(15)16)17-8(5)4-3-10-11-9(14)7(4)12;1-2/h2-3H,1H3,(H,11,14);1-2H3.
What are the key properties of ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 280.31 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methyl-4-nitro-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 143974370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).