2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide

C18H16F2N6O10 — CID 5290708

IUPAC2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide
SMILESCN(C)C(=O)c1c(F)cc([N+](=O)[O-])cc1[N+](=O)[O-].CN(C)C(=O)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/2C9H8FN3O5/c1-11(2)9(14)8-6(10)3-5(12(15)16)4-7(8)13(17)18;1-11(2)9(14)8-6(12(15)16)3-5(10)4-7(8)13(17)18/h2*3-4H,1-2H3
InChIKeyNZXYTGHYBRCKQA-UHFFFAOYSA-N
MW514.35 g/mol
LogP2.69
Rot. Bonds6

About 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide

2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide (PubChem CID 5290708) has the molecular formula C18H16F2N6O10 and a molecular weight of 514.35 g/mol. Its IUPAC name is 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide
PubChem CID5290708
Molecular FormulaC18H16F2N6O10
Molecular Weight514.35 g/mol
Exact Mass514.09
IUPAC Name2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide
SMILESCN(C)C(=O)c1c(F)cc([N+](=O)[O-])cc1[N+](=O)[O-].CN(C)C(=O)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/2C9H8FN3O5/c1-11(2)9(14)8-6(10)3-5(12(15)16)4-7(8)13(17)18;1-11(2)9(14)8-6(12(15)16)3-5(10)4-7(8)13(17)18/h2*3-4H,1-2H3
InChIKeyNZXYTGHYBRCKQA-UHFFFAOYSA-N
XLogP2.69
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide?
The IUPAC name of 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide (CID 5290708) is 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide.
What is the SMILES notation for 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide?
The canonical SMILES for 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide is CN(C)C(=O)c1c(F)cc([N+](=O)[O-])cc1[N+](=O)[O-].CN(C)C(=O)c1c([N+](=O)[O-])cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide?
The InChIKey is NZXYTGHYBRCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8FN3O5/c1-11(2)9(14)8-6(10)3-5(12(15)16)4-7(8)13(17)18;1-11(2)9(14)8-6(12(15)16)3-5(10)4-7(8)13(17)18/h2*3-4H,1-2H3.
What are the key properties of 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide?
2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide has a molecular weight of 514.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,N-dimethyl-4,6-dinitrobenzamide;4-fluoro-N,N-dimethyl-2,6-dinitrobenzamide is sourced from PubChem (CID 5290708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).