N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride

C11H11ClN2O3 — CID 115194804

IUPACN-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
SMILESCN(Cc1ccc2c(c1)NC(=O)CO2)C(=O)Cl
InChIInChI=1S/C11H11ClN2O3/c1-14(11(12)16)5-7-2-3-9-8(4-7)13-10(15)6-17-9/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyNUKNUJVBEIJVNB-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.81
Rot. Bonds2

About N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride

N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride (PubChem CID 115194804) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
PubChem CID115194804
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC NameN-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
SMILESCN(Cc1ccc2c(c1)NC(=O)CO2)C(=O)Cl
InChIInChI=1S/C11H11ClN2O3/c1-14(11(12)16)5-7-2-3-9-8(4-7)13-10(15)6-17-9/h2-4H,5-6H2,1H3,(H,13,15)
InChIKeyNUKNUJVBEIJVNB-UHFFFAOYSA-N
XLogP1.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 115139190
N-benzyl-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802705
6-[[methyl(methylaminomethyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 115227033
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
N-[(3-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17403166
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770301
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
methyl 4-oxo-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]butanoate
CID 110738387

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride (CID 115194804) is N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride is CN(Cc1ccc2c(c1)NC(=O)CO2)C(=O)Cl.
What is the InChIKey of N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
The InChIKey is NUKNUJVBEIJVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-14(11(12)16)5-7-2-3-9-8(4-7)13-10(15)6-17-9/h2-4H,5-6H2,1H3,(H,13,15).
What are the key properties of N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride has a molecular weight of 254.67 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).