1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea

C11H11BrN2O2 — CID 19422130

IUPAC1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1ccc(Br)cc1)N(O)C(N)=O
InChIInChI=1S/C11H11BrN2O2/c1-8(14(16)11(13)15)2-3-9-4-6-10(12)7-5-9/h4-8,16H,1H3,(H2,13,15)
InChIKeyHNSGBDZJHPBZMS-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.96
Rot. Bonds1

About 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea

1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 19422130) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea
PubChem CID19422130
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea
SMILESCC(C#Cc1ccc(Br)cc1)N(O)C(N)=O
InChIInChI=1S/C11H11BrN2O2/c1-8(14(16)11(13)15)2-3-9-4-6-10(12)7-5-9/h4-8,16H,1H3,(H2,13,15)
InChIKeyHNSGBDZJHPBZMS-UHFFFAOYSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea (CID 19422130) is 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea is CC(C#Cc1ccc(Br)cc1)N(O)C(N)=O.
What is the InChIKey of 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is HNSGBDZJHPBZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-8(14(16)11(13)15)2-3-9-4-6-10(12)7-5-9/h4-8,16H,1H3,(H2,13,15).
What are the key properties of 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea?
1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 283.12 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 19422130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).