2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

C19H13BrN4O7 — CID 126234100

IUPAC2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H13BrN4O7/c20-11-1-6-15(31-9-16(21)25)10(7-11)8-14-17(26)22-19(28)23(18(14)27)12-2-4-13(5-3-12)24(29)30/h1-8H,9H2,(H2,21,25)(H,22,26,28)/b14-8+
InChIKeyXDYMJMHIELSICN-RIYZIHGNSA-N
MW489.24 g/mol
LogP1.89
Rot. Bonds6

About 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide

2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126234100) has the molecular formula C19H13BrN4O7 and a molecular weight of 489.24 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126234100
Molecular FormulaC19H13BrN4O7
Molecular Weight489.24 g/mol
Exact Mass488.00
IUPAC Name2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
SMILESNC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H13BrN4O7/c20-11-1-6-15(31-9-16(21)25)10(7-11)8-14-17(26)22-19(28)23(18(14)27)12-2-4-13(5-3-12)24(29)30/h1-8H,9H2,(H2,21,25)(H,22,26,28)/b14-8+
InChIKeyXDYMJMHIELSICN-RIYZIHGNSA-N
XLogP1.89
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,4-dibromo-6-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126263594
2-[2-bromo-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126223778
2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1368305
ethyl 2-[4-bromo-2-[(Z)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368949
ethyl 2-[4-bromo-2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 1368947
(5E)-5-[[5-bromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126095194
(5E)-1-(4-bromophenyl)-5-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126056505
2-[2-chloro-6-ethoxy-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126233942
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601765
2-[2-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-4-chlorophenoxy]acetic acid
CID 126051682
(5Z)-5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 124550588
2-[2-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126229823

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide (CID 126234100) is 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is XDYMJMHIELSICN-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H13BrN4O7/c20-11-1-6-15(31-9-16(21)25)10(7-11)8-14-17(26)22-19(28)23(18(14)27)12-2-4-13(5-3-12)24(29)30/h1-8H,9H2,(H2,21,25)(H,22,26,28)/b14-8+.
What are the key properties of 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide?
2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 489.24 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126234100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).