4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate

C17H20NO4- — CID 8831358

IUPAC4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
SMILESCC(C)[C@H]1CC[C@@H](C)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C17H21NO4/c1-10(2)13-6-4-11(3)14(17(13)20)8-12-5-7-16(19)15(9-12)18(21)22/h5,7-11,13,19H,4,6H2,1-3H3/p-1/t11-,13-/m1/s1
InChIKeyBXXVTEGKGKRIQY-DGCLKSJQSA-M
MW302.35 g/mol
LogP3.32
Rot. Bonds3

About 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate

4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate (PubChem CID 8831358) has the molecular formula C17H20NO4- and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
PubChem CID8831358
Molecular FormulaC17H20NO4-
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate
SMILESCC(C)[C@H]1CC[C@@H](C)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C17H21NO4/c1-10(2)13-6-4-11(3)14(17(13)20)8-12-5-7-16(19)15(9-12)18(21)22/h5,7-11,13,19H,4,6H2,1-3H3/p-1/t11-,13-/m1/s1
InChIKeyBXXVTEGKGKRIQY-DGCLKSJQSA-M
XLogP3.32
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate 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 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate (CID 8831358) is 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate is CC(C)[C@H]1CC[C@@H](C)C(=Cc2ccc([O-])c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate?
The InChIKey is BXXVTEGKGKRIQY-DGCLKSJQSA-M. The full InChI is InChI=1S/C17H21NO4/c1-10(2)13-6-4-11(3)14(17(13)20)8-12-5-7-16(19)15(9-12)18(21)22/h5,7-11,13,19H,4,6H2,1-3H3/p-1/t11-,13-/m1/s1.
What are the key properties of 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate?
4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate has a molecular weight of 302.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,6R)-6-methyl-2-oxo-3-propan-2-ylcyclohexylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 8831358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).