2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea

C12H15N3O3 — CID 115168535

IUPAC2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
SMILESCC1Oc2ccc(CCNC(N)=O)cc2NC1=O
InChIInChI=1S/C12H15N3O3/c1-7-11(16)15-9-6-8(2-3-10(9)18-7)4-5-14-12(13)17/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H3,13,14,17)
InChIKeyCDGJJESMLUYGKZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.62
Rot. Bonds3

About 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea

2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea (PubChem CID 115168535) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
PubChem CID115168535
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
SMILESCC1Oc2ccc(CCNC(N)=O)cc2NC1=O
InChIInChI=1S/C12H15N3O3/c1-7-11(16)15-9-6-8(2-3-10(9)18-7)4-5-14-12(13)17/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H3,13,14,17)
InChIKeyCDGJJESMLUYGKZ-UHFFFAOYSA-N
XLogP0.62
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795843
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
3-methyl-N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790041
2-(3-fluorophenyl)-N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790075
N-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 66716761
6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82262137
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea?
The IUPAC name of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea (CID 115168535) is 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea.
What is the SMILES notation for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea?
The canonical SMILES for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea is CC1Oc2ccc(CCNC(N)=O)cc2NC1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea?
The InChIKey is CDGJJESMLUYGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7-11(16)15-9-6-8(2-3-10(9)18-7)4-5-14-12(13)17/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H3,13,14,17).
What are the key properties of 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea?
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea has a molecular weight of 249.27 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea is sourced from PubChem (CID 115168535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).