N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide

C13H11F3N2O4 — CID 19037061

IUPACN,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
SMILESCNC(=O)C1=CC(C)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11F3N2O4/c1-12(13(14,15)16)6-9(11(19)17-2)8-5-7(18(20)21)3-4-10(8)22-12/h3-6H,1-2H3,(H,17,19)
InChIKeyZUCNOWGRNYYKIC-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.44
Rot. Bonds2

About N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide

N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide (PubChem CID 19037061) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
PubChem CID19037061
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC NameN,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide
SMILESCNC(=O)C1=CC(C)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H11F3N2O4/c1-12(13(14,15)16)6-9(11(19)17-2)8-5-7(18(20)21)3-4-10(8)22-12/h3-6H,1-2H3,(H,17,19)
InChIKeyZUCNOWGRNYYKIC-UHFFFAOYSA-N
XLogP2.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
The IUPAC name of N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide (CID 19037061) is N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide.
What is the SMILES notation for N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
The canonical SMILES for N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide is CNC(=O)C1=CC(C)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
The InChIKey is ZUCNOWGRNYYKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c1-12(13(14,15)16)6-9(11(19)17-2)8-5-7(18(20)21)3-4-10(8)22-12/h3-6H,1-2H3,(H,17,19).
What are the key properties of N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide?
N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide has a molecular weight of 316.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-6-nitro-2-(trifluoromethyl)chromene-4-carboxamide is sourced from PubChem (CID 19037061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).