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

C11H13NO5 — CID 15939116

IUPACmethyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CCC[C@@]2([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/t11-/m1/s1
InChIKeyOQODOYCINJEDBX-LLVKDONJSA-N
MW239.23 g/mol
LogP1.02
Rot. Bonds2

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

methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 15939116) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID15939116
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=C2CCC[C@@]2([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/t11-/m1/s1
InChIKeyOQODOYCINJEDBX-LLVKDONJSA-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'}

Analyze methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (CID 15939116) is methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=C2CCC[C@@]2([N+](=O)[O-])CCC1=O.
What is the InChIKey of methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is OQODOYCINJEDBX-LLVKDONJSA-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/t11-/m1/s1.
What are the key properties of methyl (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (7aR)-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 (7aR)-7a-nitro-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 15939116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).