2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

C13H14Cl2N2O3 — CID 18768526

IUPAC2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)N(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-2-1-3-11(15)9(10)7-17-6-8(4-12(18)19)5-16-13(17)20/h1-3,8H,4-7H2,(H,16,20)(H,18,19)
InChIKeyJDEHYMJDPPOERH-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.61
Rot. Bonds4

About 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid

2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (PubChem CID 18768526) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
PubChem CID18768526
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)N(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C13H14Cl2N2O3/c14-10-2-1-3-11(15)9(10)7-17-6-8(4-12(18)19)5-16-13(17)20/h1-3,8H,4-7H2,(H,16,20)(H,18,19)
InChIKeyJDEHYMJDPPOERH-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The IUPAC name of 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid (CID 18768526) is 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is O=C(O)CC1CNC(=O)N(Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
The InChIKey is JDEHYMJDPPOERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-10-2-1-3-11(15)9(10)7-17-6-8(4-12(18)19)5-16-13(17)20/h1-3,8H,4-7H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid?
2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid has a molecular weight of 317.17 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid is sourced from PubChem (CID 18768526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).