N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride

C11H11ClN2O3 — CID 115194667

IUPACN-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
SMILESCC1Oc2ccc(CNC(=O)Cl)cc2NC1=O
InChIInChI=1S/C11H11ClN2O3/c1-6-10(15)14-8-4-7(5-13-11(12)16)2-3-9(8)17-6/h2-4,6H,5H2,1H3,(H,13,16)(H,14,15)
InChIKeyZWSYMESIOHUZLY-UHFFFAOYSA-N
MW254.67 g/mol
LogP1.85
Rot. Bonds2

About N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride

N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride (PubChem CID 115194667) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
PubChem CID115194667
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC NameN-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
SMILESCC1Oc2ccc(CNC(=O)Cl)cc2NC1=O
InChIInChI=1S/C11H11ClN2O3/c1-6-10(15)14-8-4-7(5-13-11(12)16)2-3-9(8)17-6/h2-4,6H,5H2,1H3,(H,13,16)(H,14,15)
InChIKeyZWSYMESIOHUZLY-UHFFFAOYSA-N
XLogP1.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.85
H-Bond Donors ≤ 52
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-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]butanamide
CID 110783616
1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-propan-2-ylurea
CID 110775237
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyridine-2-carboxamide
CID 110794357
3-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110783627
6-[(azetidin-3-ylmethylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115207554
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-phenoxypropanamide
CID 110783645
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
The IUPAC name of N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride (CID 115194667) is N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
The canonical SMILES for N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride is CC1Oc2ccc(CNC(=O)Cl)cc2NC1=O.
What is the InChIKey of N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
The InChIKey is ZWSYMESIOHUZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-6-10(15)14-8-4-7(5-13-11(12)16)2-3-9(8)17-6/h2-4,6H,5H2,1H3,(H,13,16)(H,14,15).
What are the key properties of N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride?
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride has a molecular weight of 254.67 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).