1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium

C17H35BrN2OY — CID 159801883

IUPAC1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium
SMILESC.C.C.CC(C)c1cccc(Br)c1.CNC(=O)NC(C)C.[Y]
InChIInChI=1S/C9H11Br.C5H12N2O.3CH4.Y/c1-7(2)8-4-3-5-9(10)6-8;1-4(2)7-5(8)6-3;;;;/h3-7H,1-2H3;4H,1-3H3,(H2,6,7,8);3*1H4;
InChIKeyNJXARHFLOBNBDU-UHFFFAOYSA-N
MW452.29 g/mol
LogP5.80
Rot. Bonds2

About 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium

1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium (PubChem CID 159801883) has the molecular formula C17H35BrN2OY and a molecular weight of 452.29 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium
PubChem CID159801883
Molecular FormulaC17H35BrN2OY
Molecular Weight452.29 g/mol
Exact Mass451.10
IUPAC Name1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium
SMILESC.C.C.CC(C)c1cccc(Br)c1.CNC(=O)NC(C)C.[Y]
InChIInChI=1S/C9H11Br.C5H12N2O.3CH4.Y/c1-7(2)8-4-3-5-9(10)6-8;1-4(2)7-5(8)6-3;;;;/h3-7H,1-2H3;4H,1-3H3,(H2,6,7,8);3*1H4;
InChIKeyNJXARHFLOBNBDU-UHFFFAOYSA-N
XLogP5.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.29
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium (CID 159801883) is 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium is C.C.C.CC(C)c1cccc(Br)c1.CNC(=O)NC(C)C.[Y].
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium?
The InChIKey is NJXARHFLOBNBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br.C5H12N2O.3CH4.Y/c1-7(2)8-4-3-5-9(10)6-8;1-4(2)7-5(8)6-3;;;;/h3-7H,1-2H3;4H,1-3H3,(H2,6,7,8);3*1H4;.
What are the key properties of 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium?
1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium has a molecular weight of 452.29 g/mol, XLogP of 5.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium is sourced from PubChem (CID 159801883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).