2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione

C19H20Cl2N2O4 — CID 12009885

IUPAC2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
SMILESCN1CCCN(Cc2c(Cl)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)C1=O
InChIInChI=1S/C19H20Cl2N2O4/c1-22-8-3-9-23(19(22)27)10-12-13(20)7-6-11(17(12)21)18(26)16-14(24)4-2-5-15(16)25/h6-7,16H,2-5,8-10H2,1H3
InChIKeyXCZFSFNMYRDTAD-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.37
Rot. Bonds4

About 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione

2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione (PubChem CID 12009885) has the molecular formula C19H20Cl2N2O4 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
PubChem CID12009885
Molecular FormulaC19H20Cl2N2O4
Molecular Weight411.29 g/mol
Exact Mass410.08
IUPAC Name2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione
SMILESCN1CCCN(Cc2c(Cl)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)C1=O
InChIInChI=1S/C19H20Cl2N2O4/c1-22-8-3-9-23(19(22)27)10-12-13(20)7-6-11(17(12)21)18(26)16-14(24)4-2-5-15(16)25/h6-7,16H,2-5,8-10H2,1H3
InChIKeyXCZFSFNMYRDTAD-UHFFFAOYSA-N
XLogP3.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione (CID 12009885) is 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione is CN1CCCN(Cc2c(Cl)ccc(C(=O)C3C(=O)CCCC3=O)c2Cl)C1=O.
What is the InChIKey of 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
The InChIKey is XCZFSFNMYRDTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4/c1-22-8-3-9-23(19(22)27)10-12-13(20)7-6-11(17(12)21)18(26)16-14(24)4-2-5-15(16)25/h6-7,16H,2-5,8-10H2,1H3.
What are the key properties of 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione?
2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione has a molecular weight of 411.29 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-3-[(3-methyl-2-oxo-1,3-diazinan-1-yl)methyl]benzoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 12009885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).