N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide

C16H12N4O4 — CID 167495922

IUPACN-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ncc(C)cc2[N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C16H12N4O4/c1-3-15(21)19-12-4-5-14(11(7-12)8-17)24-16-13(20(22)23)6-10(2)9-18-16/h3-7,9H,1H2,2H3,(H,19,21)
InChIKeyBEHKXJRRXGOAMG-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.09
Rot. Bonds5

About N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide

N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide (PubChem CID 167495922) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
PubChem CID167495922
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC NameN-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Oc2ncc(C)cc2[N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C16H12N4O4/c1-3-15(21)19-12-4-5-14(11(7-12)8-17)24-16-13(20(22)23)6-10(2)9-18-16/h3-7,9H,1H2,2H3,(H,19,21)
InChIKeyBEHKXJRRXGOAMG-UHFFFAOYSA-N
XLogP3.09
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide (CID 167495922) is N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Oc2ncc(C)cc2[N+](=O)[O-])c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide?
The InChIKey is BEHKXJRRXGOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-3-15(21)19-12-4-5-14(11(7-12)8-17)24-16-13(20(22)23)6-10(2)9-18-16/h3-7,9H,1H2,2H3,(H,19,21).
What are the key properties of N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide?
N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide has a molecular weight of 324.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 167495922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).