2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide

C13H13ClN2O3 — CID 39067359

IUPAC2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC(=O)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2O3/c1-2-5-15-12(17)7-16-8-13(18)19-11-4-3-9(14)6-10(11)16/h2-4,6H,1,5,7-8H2,(H,15,17)
InChIKeyKFQFUNNVSXRPBH-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.37
Rot. Bonds4

About 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide (PubChem CID 39067359) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
PubChem CID39067359
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CC(=O)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H13ClN2O3/c1-2-5-15-12(17)7-16-8-13(18)19-11-4-3-9(14)6-10(11)16/h2-4,6H,1,5,7-8H2,(H,15,17)
InChIKeyKFQFUNNVSXRPBH-UHFFFAOYSA-N
XLogP1.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 39067406
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 39067413
5-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 39059719
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 39059772
N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
CID 39068952
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N,N-bis(2-methoxyethyl)acetamide
CID 39069021
2-(diethylamino)ethyl 4-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059626
methyl 4-chloro-3-[[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39059735

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide (CID 39067359) is 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide is C=CCNC(=O)CN1CC(=O)Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
The InChIKey is KFQFUNNVSXRPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-2-5-15-12(17)7-16-8-13(18)19-11-4-3-9(14)6-10(11)16/h2-4,6H,1,5,7-8H2,(H,15,17).
What are the key properties of 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide has a molecular weight of 280.71 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 39067359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).