ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate

C15H19ClN2O5 — CID 163269885

IUPACethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)OC(C(N)=O)CN2C(=O)CCl
InChIInChI=1S/C13H13ClN2O5.C2H6/c1-20-13(19)7-2-3-8-9(4-7)21-10(12(15)18)6-16(8)11(17)5-14;1-2/h2-4,10H,5-6H2,1H3,(H2,15,18);1-2H3
InChIKeyGPIAHERPTXNIKR-UHFFFAOYSA-N
MW342.78 g/mol
LogP1.32
Rot. Bonds3

About ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate

ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate (PubChem CID 163269885) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
PubChem CID163269885
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Nameethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)OC(C(N)=O)CN2C(=O)CCl
InChIInChI=1S/C13H13ClN2O5.C2H6/c1-20-13(19)7-2-3-8-9(4-7)21-10(12(15)18)6-16(8)11(17)5-14;1-2/h2-4,10H,5-6H2,1H3,(H2,15,18);1-2H3
InChIKeyGPIAHERPTXNIKR-UHFFFAOYSA-N
XLogP1.32
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2R)-4-[2-(5-acetyl-2-methoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39910688
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
[2-[(2S)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 51467546
dimethyl 2-[[(2R)-2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 26968389
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279
4-[2-[1-(2,4-dichlorophenyl)ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42927104
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262
methyl 2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 22481669
methyl (2S,3R)-2,3-dichloro-2,3-dihydro-1-benzofuran-6-carboxylate
CID 131724883
methyl 2-ethyl-3-oxo-4-propyl-1,4-benzoxazine-7-carboxylate
CID 70261480

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The IUPAC name of ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate (CID 163269885) is ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate is CC.COC(=O)c1ccc2c(c1)OC(C(N)=O)CN2C(=O)CCl.
What is the InChIKey of ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
The InChIKey is GPIAHERPTXNIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5.C2H6/c1-20-13(19)7-2-3-8-9(4-7)21-10(12(15)18)6-16(8)11(17)5-14;1-2/h2-4,10H,5-6H2,1H3,(H2,15,18);1-2H3.
What are the key properties of ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate?
ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-carbamoyl-4-(2-chloroacetyl)-2,3-dihydro-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 163269885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).