1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride

C16H13ClN2O5 — CID 162238236

IUPAC1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride
SMILESO=c1[nH]c(=O)c2ccccc2o1.O=c1nc(Cl)c2ccccc2o1.[H][2H].[H][2H]
InChIInChI=1S/C8H4ClNO2.C8H5NO3.2H2/c9-7-5-3-1-2-4-6(5)12-8(11)10-7;10-7-5-3-1-2-4-6(5)12-8(11)9-7;;/h1-4H;1-4H,(H,9,10,11);2*1H/i;;2*1+1
InChIKeyZWITYOWXUNSEPO-PWZZCJHJSA-N
MW350.75 g/mol
LogP2.81
Rot. Bonds

About 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride

1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride (PubChem CID 162238236) has the molecular formula C16H13ClN2O5 and a molecular weight of 350.75 g/mol. Its IUPAC name is 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride.

Molecular Properties

Compound Name1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride
PubChem CID162238236
Molecular FormulaC16H13ClN2O5
Molecular Weight350.75 g/mol
Exact Mass350.06
IUPAC Name1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride
SMILESO=c1[nH]c(=O)c2ccccc2o1.O=c1nc(Cl)c2ccccc2o1.[H][2H].[H][2H]
InChIInChI=1S/C8H4ClNO2.C8H5NO3.2H2/c9-7-5-3-1-2-4-6(5)12-8(11)10-7;10-7-5-3-1-2-4-6(5)12-8(11)9-7;;/h1-4H;1-4H,(H,9,10,11);2*1H/i;;2*1+1
InChIKeyZWITYOWXUNSEPO-PWZZCJHJSA-N
XLogP2.81
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride with MolForge

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Launch Full Analysis

Related Compounds

8-chloro-1,3-benzoxazine-2,4-dione
CID 11571962
4-piperidin-1-yl-1,3-benzoxazin-2-one
CID 11241695
6-tert-butyl-1,3-benzoxazine-2,4-dione
CID 59410453
2-chloro-1-benzofuran-3-carboxylic acid
CID 83818774
5-chloro-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 84653939
6-methylsulfanyl-1,3-benzoxazine-2,4-dione
CID 70015927
2-(4-chlorophenyl)-1,3-benzoxazin-4-one
CID 754553
2-(1-chloroethenyl)-3H-quinazolin-4-one
CID 136903470
3H-1,3-benzoxazol-2-one;ethane;methane
CID 142031035
dibenzofuran;molecular hydrogen
CID 173065186
6-nitro-1,3-benzoxazine-2,4-dione;pyrimidine
CID 158966231
2-[2-(4-oxo-1,3-benzoxazin-2-yl)phenyl]-1,3-benzoxazin-4-one
CID 68742008

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride?
The IUPAC name of 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride (CID 162238236) is 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride.
What is the SMILES notation for 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride?
The canonical SMILES for 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride is O=c1[nH]c(=O)c2ccccc2o1.O=c1nc(Cl)c2ccccc2o1.[H][2H].[H][2H].
What is the InChIKey of 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride?
The InChIKey is ZWITYOWXUNSEPO-PWZZCJHJSA-N. The full InChI is InChI=1S/C8H4ClNO2.C8H5NO3.2H2/c9-7-5-3-1-2-4-6(5)12-8(11)10-7;10-7-5-3-1-2-4-6(5)12-8(11)9-7;;/h1-4H;1-4H,(H,9,10,11);2*1H/i;;2*1+1.
What are the key properties of 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride?
1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride has a molecular weight of 350.75 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazine-2,4-dione;4-chloro-1,3-benzoxazin-2-one;deuterium monohydride is sourced from PubChem (CID 162238236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).