8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one

C13H13NO3 — CID 57245606

IUPAC8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
SMILESCC12CCCC1C(=O)c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H13NO3/c1-13-6-2-3-11(13)12(15)9-7-8(14(16)17)4-5-10(9)13/h4-5,7,11H,2-3,6H2,1H3
InChIKeyFXLZKCZGSXJXJB-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.85
Rot. Bonds1

About 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one

8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one (PubChem CID 57245606) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one.

Molecular Properties

Compound Name8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
PubChem CID57245606
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one
SMILESCC12CCCC1C(=O)c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H13NO3/c1-13-6-2-3-11(13)12(15)9-7-8(14(16)17)4-5-10(9)13/h4-5,7,11H,2-3,6H2,1H3
InChIKeyFXLZKCZGSXJXJB-UHFFFAOYSA-N
XLogP2.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
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CID 132567930
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ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-[1-(aminomethyl)cyclobutyl]-4-nitrophenol
CID 117317956
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CID 19387194

Frequently Asked Questions

What is the IUPAC name of 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one?
The IUPAC name of 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one (CID 57245606) is 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one.
What is the SMILES notation for 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one?
The canonical SMILES for 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one is CC12CCCC1C(=O)c1cc([N+](=O)[O-])ccc12.
What is the InChIKey of 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one?
The InChIKey is FXLZKCZGSXJXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13-6-2-3-11(13)12(15)9-7-8(14(16)17)4-5-10(9)13/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one?
8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one has a molecular weight of 231.25 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8b-methyl-6-nitro-1,2,3,3a-tetrahydrocyclopenta[a]inden-4-one is sourced from PubChem (CID 57245606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).