4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene

C11H8Cl3NO3 — CID 45490068

IUPAC4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene
SMILESCC1=C([N+](=O)[O-])C(C(Cl)(Cl)Cl)Oc2ccccc21
InChIInChI=1S/C11H8Cl3NO3/c1-6-7-4-2-3-5-8(7)18-10(11(12,13)14)9(6)15(16)17/h2-5,10H,1H3
InChIKeyLOBRWRSKBZDJCS-UHFFFAOYSA-N
MW308.55 g/mol
LogP3.83
Rot. Bonds1

About 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene

4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene (PubChem CID 45490068) has the molecular formula C11H8Cl3NO3 and a molecular weight of 308.55 g/mol. Its IUPAC name is 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene.

Molecular Properties

Compound Name4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene
PubChem CID45490068
Molecular FormulaC11H8Cl3NO3
Molecular Weight308.55 g/mol
Exact Mass306.96
IUPAC Name4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene
SMILESCC1=C([N+](=O)[O-])C(C(Cl)(Cl)Cl)Oc2ccccc21
InChIInChI=1S/C11H8Cl3NO3/c1-6-7-4-2-3-5-8(7)18-10(11(12,13)14)9(6)15(16)17/h2-5,10H,1H3
InChIKeyLOBRWRSKBZDJCS-UHFFFAOYSA-N
XLogP3.83
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene 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-methyl-3-nitro-2-(trichloromethyl)-2H-chromene?
The IUPAC name of 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene (CID 45490068) is 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene.
What is the SMILES notation for 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene?
The canonical SMILES for 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene is CC1=C([N+](=O)[O-])C(C(Cl)(Cl)Cl)Oc2ccccc21.
What is the InChIKey of 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene?
The InChIKey is LOBRWRSKBZDJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3NO3/c1-6-7-4-2-3-5-8(7)18-10(11(12,13)14)9(6)15(16)17/h2-5,10H,1H3.
What are the key properties of 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene?
4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene has a molecular weight of 308.55 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-2-(trichloromethyl)-2H-chromene is sourced from PubChem (CID 45490068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).