(4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate

C12H13NO7S — CID 616912

IUPAC(4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate
SMILESCC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(OS(C)(=O)=O)cc21
InChIInChI=1S/C12H13NO7S/c1-12(2)6-11(14)19-9-5-8(13(15)16)10(4-7(9)12)20-21(3,17)18/h4-5H,6H2,1-3H3
InChIKeyWFEVXAKQMFFCFG-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.52
Rot. Bonds3

About (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate

(4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate (PubChem CID 616912) has the molecular formula C12H13NO7S and a molecular weight of 315.30 g/mol. Its IUPAC name is (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate.

Molecular Properties

Compound Name(4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate
PubChem CID616912
Molecular FormulaC12H13NO7S
Molecular Weight315.30 g/mol
Exact Mass315.04
IUPAC Name(4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate
SMILESCC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(OS(C)(=O)=O)cc21
InChIInChI=1S/C12H13NO7S/c1-12(2)6-11(14)19-9-5-8(13(15)16)10(4-7(9)12)20-21(3,17)18/h4-5H,6H2,1-3H3
InChIKeyWFEVXAKQMFFCFG-UHFFFAOYSA-N
XLogP1.52
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate 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 (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate?
The IUPAC name of (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate (CID 616912) is (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate.
What is the SMILES notation for (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate?
The canonical SMILES for (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate is CC1(C)CC(=O)Oc2cc([N+](=O)[O-])c(OS(C)(=O)=O)cc21.
What is the InChIKey of (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate?
The InChIKey is WFEVXAKQMFFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7S/c1-12(2)6-11(14)19-9-5-8(13(15)16)10(4-7(9)12)20-21(3,17)18/h4-5H,6H2,1-3H3.
What are the key properties of (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate?
(4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate has a molecular weight of 315.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-7-nitro-2-oxo-3H-chromen-6-yl) methanesulfonate is sourced from PubChem (CID 616912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).