1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea

C10H11N3O3 — CID 115169173

IUPAC1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
SMILESCNC(=O)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H11N3O3/c1-11-9(14)12-5-6-2-3-7-8(4-6)16-10(15)13-7/h2-4H,5H2,1H3,(H,13,15)(H2,11,12,14)
InChIKeyUQPNYICPEBBDNN-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.55
Rot. Bonds2

About 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea

1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea (PubChem CID 115169173) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
PubChem CID115169173
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
SMILESCNC(=O)NCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H11N3O3/c1-11-9(14)12-5-6-2-3-7-8(4-6)16-10(15)13-7/h2-4H,5H2,1H3,(H,13,15)(H2,11,12,14)
InChIKeyUQPNYICPEBBDNN-UHFFFAOYSA-N
XLogP0.55
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
methyl 3-oxo-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoate
CID 115174350
3-methyl-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786464
2-(ethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115157922
4-bromo-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110786482
4-(dimethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]benzamide
CID 110794915
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
1,3-dimethyl-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169282
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
1-benzyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 110411881
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583
2-hydroxy-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 115140966

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea (CID 115169173) is 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea is CNC(=O)NCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
The InChIKey is UQPNYICPEBBDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-11-9(14)12-5-6-2-3-7-8(4-6)16-10(15)13-7/h2-4H,5H2,1H3,(H,13,15)(H2,11,12,14).
What are the key properties of 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea?
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea has a molecular weight of 221.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea is sourced from PubChem (CID 115169173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).