(3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

C14H14Cl2N3O3+ — CID 7241387

IUPAC(3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESCN1C(=O)C(/C=[NH+]/Cc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O
InChIInChI=1S/C14H13Cl2N3O3/c1-18-12(20)9(13(21)19(2)14(18)22)7-17-6-8-3-4-10(15)11(16)5-8/h3-5,7,9H,6H2,1-2H3/p+1/b17-7+
InChIKeyVAKFPEQBYBADLQ-REZTVBANSA-O
MW343.19 g/mol
LogP0.31
Rot. Bonds3

About (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium

(3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (PubChem CID 7241387) has the molecular formula C14H14Cl2N3O3+ and a molecular weight of 343.19 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
PubChem CID7241387
Molecular FormulaC14H14Cl2N3O3+
Molecular Weight343.19 g/mol
Exact Mass342.04
IUPAC Name(3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium
SMILESCN1C(=O)C(/C=[NH+]/Cc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O
InChIInChI=1S/C14H13Cl2N3O3/c1-18-12(20)9(13(21)19(2)14(18)22)7-17-6-8-3-4-10(15)11(16)5-8/h3-5,7,9H,6H2,1-2H3/p+1/b17-7+
InChIKeyVAKFPEQBYBADLQ-REZTVBANSA-O
XLogP0.31
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The IUPAC name of (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium (CID 7241387) is (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium.
What is the SMILES notation for (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The canonical SMILES for (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is CN1C(=O)C(/C=[NH+]/Cc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O.
What is the InChIKey of (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
The InChIKey is VAKFPEQBYBADLQ-REZTVBANSA-O. The full InChI is InChI=1S/C14H13Cl2N3O3/c1-18-12(20)9(13(21)19(2)14(18)22)7-17-6-8-3-4-10(15)11(16)5-8/h3-5,7,9H,6H2,1-2H3/p+1/b17-7+.
What are the key properties of (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium?
(3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium has a molecular weight of 343.19 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylidene]azanium is sourced from PubChem (CID 7241387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).