N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide

C17H12BrClFN3O3 — CID 73329498

IUPACN-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CNC(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C17H12BrClFN3O3/c18-9-2-1-3-10(6-9)22-15(24)12-8-21-17(26)23(16(12)25)11-4-5-14(20)13(19)7-11/h1-7,12H,8H2,(H,21,26)(H,22,24)
InChIKeyHOGTWCDOUNPWIP-UHFFFAOYSA-N
MW440.66 g/mol
LogP3.55
Rot. Bonds3

About N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide

N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 73329498) has the molecular formula C17H12BrClFN3O3 and a molecular weight of 440.66 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
PubChem CID73329498
Molecular FormulaC17H12BrClFN3O3
Molecular Weight440.66 g/mol
Exact Mass438.97
IUPAC NameN-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CNC(=O)N(c2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C17H12BrClFN3O3/c18-9-2-1-3-10(6-9)22-15(24)12-8-21-17(26)23(16(12)25)11-4-5-14(20)13(19)7-11/h1-7,12H,8H2,(H,21,26)(H,22,24)
InChIKeyHOGTWCDOUNPWIP-UHFFFAOYSA-N
XLogP3.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide (CID 73329498) is N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is O=C(Nc1cccc(Br)c1)C1CNC(=O)N(c2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
The InChIKey is HOGTWCDOUNPWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3O3/c18-9-2-1-3-10(6-9)22-15(24)12-8-21-17(26)23(16(12)25)11-4-5-14(20)13(19)7-11/h1-7,12H,8H2,(H,21,26)(H,22,24).
What are the key properties of N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide?
N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 440.66 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-2,6-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 73329498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).