6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene

C11H10Cl3NO4 — CID 121221211

IUPAC6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene
SMILESCOc1ccc2c(c1)C(C(Cl)(Cl)Cl)C([N+](=O)[O-])CO2
InChIInChI=1S/C11H10Cl3NO4/c1-18-6-2-3-9-7(4-6)10(11(12,13)14)8(5-19-9)15(16)17/h2-4,8,10H,5H2,1H3
InChIKeyOBWLTJZMAMGAMJ-UHFFFAOYSA-N
MW326.56 g/mol
LogP3.19
Rot. Bonds2

About 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene

6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene (PubChem CID 121221211) has the molecular formula C11H10Cl3NO4 and a molecular weight of 326.56 g/mol. Its IUPAC name is 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene
PubChem CID121221211
Molecular FormulaC11H10Cl3NO4
Molecular Weight326.56 g/mol
Exact Mass324.97
IUPAC Name6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene
SMILESCOc1ccc2c(c1)C(C(Cl)(Cl)Cl)C([N+](=O)[O-])CO2
InChIInChI=1S/C11H10Cl3NO4/c1-18-6-2-3-9-7(4-6)10(11(12,13)14)8(5-19-9)15(16)17/h2-4,8,10H,5H2,1H3
InChIKeyOBWLTJZMAMGAMJ-UHFFFAOYSA-N
XLogP3.19
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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CID 102492939
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CID 117202321
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CID 178102409
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CID 43511932
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CID 178102600
2-(5-methoxy-2,3-dihydro-1-benzofuran-3-yl)ethylcarbamic acid
CID 68730092
9-methoxy-2,3,4,4a,5,10b-hexahydro-1H-chromeno[4,3-b]pyridine
CID 83888852

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene?
The IUPAC name of 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene (CID 121221211) is 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene is COc1ccc2c(c1)C(C(Cl)(Cl)Cl)C([N+](=O)[O-])CO2.
What is the InChIKey of 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene?
The InChIKey is OBWLTJZMAMGAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO4/c1-18-6-2-3-9-7(4-6)10(11(12,13)14)8(5-19-9)15(16)17/h2-4,8,10H,5H2,1H3.
What are the key properties of 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene?
6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene has a molecular weight of 326.56 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-nitro-4-(trichloromethyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 121221211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).