N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide

C14H11F2N3O4 — CID 99840421

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)F)cc1)c1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11F2N3O4/c15-12(16)9-3-1-8(2-4-9)6-17-13(20)10-5-11(19(22)23)14(21)18-7-10/h1-5,7,12H,6H2,(H,17,20)(H,18,21)
InChIKeyDTXVZUWVOZUOKQ-UHFFFAOYSA-N
MW323.26 g/mol
LogP2.15
Rot. Bonds5

About N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide

N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 99840421) has the molecular formula C14H11F2N3O4 and a molecular weight of 323.26 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide
PubChem CID99840421
Molecular FormulaC14H11F2N3O4
Molecular Weight323.26 g/mol
Exact Mass323.07
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide
SMILESO=C(NCc1ccc(C(F)F)cc1)c1c[nH]c(=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11F2N3O4/c15-12(16)9-3-1-8(2-4-9)6-17-13(20)10-5-11(19(22)23)14(21)18-7-10/h1-5,7,12H,6H2,(H,17,20)(H,18,21)
InChIKeyDTXVZUWVOZUOKQ-UHFFFAOYSA-N
XLogP2.15
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
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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Related Compounds

4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
N-[(4-fluorophenyl)methyl]-4-(methylamino)-3-nitrobenzamide
CID 7406793
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 71377223
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-[1-[[2-(dimethylamino)-2-phenylacetyl]amino]propan-2-yl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide
CID 166401373
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-[(4-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 4801056
N-[(4-chlorophenyl)methyl]-4-(dimethylamino)-3-nitrobenzamide
CID 27660355
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide (CID 99840421) is N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide is O=C(NCc1ccc(C(F)F)cc1)c1c[nH]c(=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is DTXVZUWVOZUOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O4/c15-12(16)9-3-1-8(2-4-9)6-17-13(20)10-5-11(19(22)23)14(21)18-7-10/h1-5,7,12H,6H2,(H,17,20)(H,18,21).
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide?
N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 323.26 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-5-nitro-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99840421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).