(4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate

C14H7ClFN3O5 — CID 87700837

IUPAC(4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate
SMILESN#Cc1cc(OF)c(Cl)nc1CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H7ClFN3O5/c15-14-12(24-16)5-8(7-17)11(18-14)6-13(20)23-10-3-1-9(2-4-10)19(21)22/h1-5H,6H2
InChIKeyHHYWIQYJKYHTPH-UHFFFAOYSA-N
MW351.68 g/mol
LogP2.93
Rot. Bonds5

About (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate

(4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate (PubChem CID 87700837) has the molecular formula C14H7ClFN3O5 and a molecular weight of 351.68 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate
PubChem CID87700837
Molecular FormulaC14H7ClFN3O5
Molecular Weight351.68 g/mol
Exact Mass351.01
IUPAC Name(4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate
SMILESN#Cc1cc(OF)c(Cl)nc1CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H7ClFN3O5/c15-14-12(24-16)5-8(7-17)11(18-14)6-13(20)23-10-3-1-9(2-4-10)19(21)22/h1-5H,6H2
InChIKeyHHYWIQYJKYHTPH-UHFFFAOYSA-N
XLogP2.93
TPSA115.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.68
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate
CID 161001275
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) N-(2,6-dichloro-5-fluoropyridine-3-carbonyl)carbamate
CID 167510664
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
CID 174317395
CID 174317395
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
(4-nitrophenyl) 2-(1,2-thiazol-5-yl)acetate
CID 119087812
(4-nitrophenyl) N-[(3-cyanophenyl)methyl]carbamate
CID 169150607
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate?
The IUPAC name of (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate (CID 87700837) is (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate is N#Cc1cc(OF)c(Cl)nc1CC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate?
The InChIKey is HHYWIQYJKYHTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN3O5/c15-14-12(24-16)5-8(7-17)11(18-14)6-13(20)23-10-3-1-9(2-4-10)19(21)22/h1-5H,6H2.
What are the key properties of (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate?
(4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate has a molecular weight of 351.68 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate is sourced from PubChem (CID 87700837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).