N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide

C20H16F5N3O5 — CID 19387280

IUPACN-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1CNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F5N3O5/c1-18(2)13(10-26-17(30)19(21,22)20(23,24)25)16(27-8-4-3-5-15(27)29)12-9-11(28(31)32)6-7-14(12)33-18/h3-9H,10H2,1-2H3,(H,26,30)
InChIKeyWAJJQXHBRVCKCD-UHFFFAOYSA-N
MW473.35 g/mol
LogP3.50
Rot. Bonds5

About N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide

N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 19387280) has the molecular formula C20H16F5N3O5 and a molecular weight of 473.35 g/mol. Its IUPAC name is N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID19387280
Molecular FormulaC20H16F5N3O5
Molecular Weight473.35 g/mol
Exact Mass473.10
IUPAC NameN-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide
SMILESCC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1CNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F5N3O5/c1-18(2)13(10-26-17(30)19(21,22)20(23,24)25)16(27-8-4-3-5-15(27)29)12-9-11(28(31)32)6-7-14(12)33-18/h3-9H,10H2,1-2H3,(H,26,30)
InChIKeyWAJJQXHBRVCKCD-UHFFFAOYSA-N
XLogP3.50
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide (CID 19387280) is N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide is CC1(C)Oc2ccc([N+](=O)[O-])cc2C(n2ccccc2=O)=C1CNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is WAJJQXHBRVCKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O5/c1-18(2)13(10-26-17(30)19(21,22)20(23,24)25)16(27-8-4-3-5-15(27)29)12-9-11(28(31)32)6-7-14(12)33-18/h3-9H,10H2,1-2H3,(H,26,30).
What are the key properties of N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide?
N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 473.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 19387280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).