methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate

C11H13NO5 — CID 5324049

IUPACmethyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CCCC2([N+](=O)[O-])CCC1=O
InChIInChI=1S/C11H13NO5/c1-17-10(14)9-7-3-2-5-11(7,12(15)16)6-4-8(9)13/h2-6H2,1H3
InChIKeyOQODOYCINJEDBX-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.02
Rot. Bonds2

About methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate

methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 5324049) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID5324049
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CCCC2([N+](=O)[O-])CCC1=O
InChIInChI=1S/C11H13NO5/c1-17-10(14)9-7-3-2-5-11(7,12(15)16)6-4-8(9)13/h2-6H2,1H3
InChIKeyOQODOYCINJEDBX-UHFFFAOYSA-N
XLogP1.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', '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

methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 15939116
Methyl 2,3-dimethyl-3-nitro-6-oxocyclohexene-1-carboxylate
CID 112484635

Frequently Asked Questions

What is the IUPAC name of methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (CID 5324049) is methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=C2CCCC2([N+](=O)[O-])CCC1=O.
What is the InChIKey of methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is OQODOYCINJEDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-17-10(14)9-7-3-2-5-11(7,12(15)16)6-4-8(9)13/h2-6H2,1H3.
What are the key properties of methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 239.23 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 5324049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).