methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid

C12H14N2O4 — CID 115171007

IUPACmethyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
SMILESCC1Oc2ccc(CN(C)C(=O)O)cc2NC1=O
InChIInChI=1S/C12H14N2O4/c1-7-11(15)13-9-5-8(3-4-10(9)18-7)6-14(2)12(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyINSKCHJVCDFKSW-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.52
Rot. Bonds2

About methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid

methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid (PubChem CID 115171007) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
PubChem CID115171007
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
SMILESCC1Oc2ccc(CN(C)C(=O)O)cc2NC1=O
InChIInChI=1S/C12H14N2O4/c1-7-11(15)13-9-5-8(3-4-10(9)18-7)6-14(2)12(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyINSKCHJVCDFKSW-UHFFFAOYSA-N
XLogP1.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716755
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
N-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770562
N-benzyl-N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682780
6-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116928890
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770558

Frequently Asked Questions

What is the IUPAC name of methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid?
The IUPAC name of methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid (CID 115171007) is methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid.
What is the SMILES notation for methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid?
The canonical SMILES for methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid is CC1Oc2ccc(CN(C)C(=O)O)cc2NC1=O.
What is the InChIKey of methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid?
The InChIKey is INSKCHJVCDFKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-11(15)13-9-5-8(3-4-10(9)18-7)6-14(2)12(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid?
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid has a molecular weight of 250.25 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid is sourced from PubChem (CID 115171007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).