2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C14H8BrFN4O — CID 169395815

IUPAC2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(CBr)ccc1F
InChIInChI=1S/C14H8BrFN4O/c15-4-7-1-2-11(16)8(3-7)12-9(5-17)13(19)20-14(21)10(12)6-18/h1-3H,4H2,(H3,19,20,21)
InChIKeyMLFNYEQRYXESDO-UHFFFAOYSA-N
MW347.15 g/mol
LogP2.40
Rot. Bonds2

About 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395815) has the molecular formula C14H8BrFN4O and a molecular weight of 347.15 g/mol. Its IUPAC name is 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395815
Molecular FormulaC14H8BrFN4O
Molecular Weight347.15 g/mol
Exact Mass345.99
IUPAC Name2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(CBr)ccc1F
InChIInChI=1S/C14H8BrFN4O/c15-4-7-1-2-11(16)8(3-7)12-9(5-17)13(19)20-14(21)10(12)6-18/h1-3H,4H2,(H3,19,20,21)
InChIKeyMLFNYEQRYXESDO-UHFFFAOYSA-N
XLogP2.40
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395815) is 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1cc(CBr)ccc1F.
What is the InChIKey of 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is MLFNYEQRYXESDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN4O/c15-4-7-1-2-11(16)8(3-7)12-9(5-17)13(19)20-14(21)10(12)6-18/h1-3H,4H2,(H3,19,20,21).
What are the key properties of 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 347.15 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(bromomethyl)-2-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).