2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide

C13H13FN2O4 — CID 19037013

IUPAC2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide
SMILESCNC(=O)C1=CC(C)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H13FN2O4/c1-13(7-14)6-10(12(17)15-2)9-5-8(16(18)19)3-4-11(9)20-13/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyAILGDUYPTZPKMC-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.84
Rot. Bonds3

About 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide

2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide (PubChem CID 19037013) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide.

Molecular Properties

Compound Name2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide
PubChem CID19037013
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide
SMILESCNC(=O)C1=CC(C)(CF)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H13FN2O4/c1-13(7-14)6-10(12(17)15-2)9-5-8(16(18)19)3-4-11(9)20-13/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyAILGDUYPTZPKMC-UHFFFAOYSA-N
XLogP1.84
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.84
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 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide?
The IUPAC name of 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide (CID 19037013) is 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide.
What is the SMILES notation for 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide?
The canonical SMILES for 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide is CNC(=O)C1=CC(C)(CF)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide?
The InChIKey is AILGDUYPTZPKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-13(7-14)6-10(12(17)15-2)9-5-8(16(18)19)3-4-11(9)20-13/h3-6H,7H2,1-2H3,(H,15,17).
What are the key properties of 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide?
2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide has a molecular weight of 280.25 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-N,2-dimethyl-6-nitrochromene-4-carboxamide is sourced from PubChem (CID 19037013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).