1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one

C10H8ClN3O — CID 150803327

IUPAC1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one
SMILESCC=CC(=O)c1ccc2n[nH]nc2c1Cl
InChIInChI=1S/C10H8ClN3O/c1-2-3-8(15)6-4-5-7-10(9(6)11)13-14-12-7/h2-5H,1H3,(H,12,13,14)
InChIKeyKGIKZOJVFQPLOJ-UHFFFAOYSA-N
MW221.65 g/mol
LogP2.37
Rot. Bonds2

About 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one

1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one (PubChem CID 150803327) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one
PubChem CID150803327
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one
SMILESCC=CC(=O)c1ccc2n[nH]nc2c1Cl
InChIInChI=1S/C10H8ClN3O/c1-2-3-8(15)6-4-5-7-10(9(6)11)13-14-12-7/h2-5H,1H3,(H,12,13,14)
InChIKeyKGIKZOJVFQPLOJ-UHFFFAOYSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one?
The IUPAC name of 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one (CID 150803327) is 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one?
The canonical SMILES for 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one is CC=CC(=O)c1ccc2n[nH]nc2c1Cl.
What is the InChIKey of 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one?
The InChIKey is KGIKZOJVFQPLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-2-3-8(15)6-4-5-7-10(9(6)11)13-14-12-7/h2-5H,1H3,(H,12,13,14).
What are the key properties of 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one?
1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one has a molecular weight of 221.65 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2H-benzotriazol-5-yl)but-2-en-1-one is sourced from PubChem (CID 150803327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).