2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione

C16H10ClFN4O5 — CID 14839054

IUPAC2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(-c2cc(Oc3ccc([N+](=O)[O-])cc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H10ClFN4O5/c1-20-15(23)8-19-21(16(20)24)13-7-14(11(17)6-12(13)18)27-10-4-2-9(3-5-10)22(25)26/h2-8H,1H3
InChIKeyZNACZTPJMQZAMY-UHFFFAOYSA-N
MW392.73 g/mol
LogP2.42
Rot. Bonds4

About 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 14839054) has the molecular formula C16H10ClFN4O5 and a molecular weight of 392.73 g/mol. Its IUPAC name is 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID14839054
Molecular FormulaC16H10ClFN4O5
Molecular Weight392.73 g/mol
Exact Mass392.03
IUPAC Name2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCn1c(=O)cnn(-c2cc(Oc3ccc([N+](=O)[O-])cc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H10ClFN4O5/c1-20-15(23)8-19-21(16(20)24)13-7-14(11(17)6-12(13)18)27-10-4-2-9(3-5-10)22(25)26/h2-8H,1H3
InChIKeyZNACZTPJMQZAMY-UHFFFAOYSA-N
XLogP2.42
TPSA109.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 14839054) is 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is Cn1c(=O)cnn(-c2cc(Oc3ccc([N+](=O)[O-])cc3)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is ZNACZTPJMQZAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O5/c1-20-15(23)8-19-21(16(20)24)13-7-14(11(17)6-12(13)18)27-10-4-2-9(3-5-10)22(25)26/h2-8H,1H3.
What are the key properties of 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 392.73 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14839054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).