1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea

C11H14BrClN2O — CID 6466772

IUPAC1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea
SMILESCCC(C)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C11H14BrClN2O/c1-3-7(2)14-11(16)15-10-5-4-8(12)6-9(10)13/h4-7H,3H2,1-2H3,(H2,14,15,16)
InChIKeyJWLVUMDTLQKCBN-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.02
Rot. Bonds3

About 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea

1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea (PubChem CID 6466772) has the molecular formula C11H14BrClN2O and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea
PubChem CID6466772
Molecular FormulaC11H14BrClN2O
Molecular Weight305.60 g/mol
Exact Mass304.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea
SMILESCCC(C)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C11H14BrClN2O/c1-3-7(2)14-11(16)15-10-5-4-8(12)6-9(10)13/h4-7H,3H2,1-2H3,(H2,14,15,16)
InChIKeyJWLVUMDTLQKCBN-UHFFFAOYSA-N
XLogP4.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea (CID 6466772) is 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea is CCC(C)NC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea?
The InChIKey is JWLVUMDTLQKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O/c1-3-7(2)14-11(16)15-10-5-4-8(12)6-9(10)13/h4-7H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea?
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea has a molecular weight of 305.60 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-butan-2-ylurea is sourced from PubChem (CID 6466772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).