2-(piperazine-1-carbonyl)benzoyl chloride

C12H13ClN2O2 — CID 82511837

IUPAC2-(piperazine-1-carbonyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1C(=O)N1CCNCC1
InChIInChI=1S/C12H13ClN2O2/c13-11(16)9-3-1-2-4-10(9)12(17)15-7-5-14-6-8-15/h1-4,14H,5-8H2
InChIKeyVUTYNTWCLNFKEV-UHFFFAOYSA-N
MW252.70 g/mol
LogP1.11
Rot. Bonds2

About 2-(piperazine-1-carbonyl)benzoyl chloride

2-(piperazine-1-carbonyl)benzoyl chloride (PubChem CID 82511837) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-(piperazine-1-carbonyl)benzoyl chloride.

Molecular Properties

Compound Name2-(piperazine-1-carbonyl)benzoyl chloride
PubChem CID82511837
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name2-(piperazine-1-carbonyl)benzoyl chloride
SMILESO=C(Cl)c1ccccc1C(=O)N1CCNCC1
InChIInChI=1S/C12H13ClN2O2/c13-11(16)9-3-1-2-4-10(9)12(17)15-7-5-14-6-8-15/h1-4,14H,5-8H2
InChIKeyVUTYNTWCLNFKEV-UHFFFAOYSA-N
XLogP1.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
phenyl-[2-(piperazine-1-carbonyl)phenyl]methanone;hydrochloride
CID 138999143
[2-(hydroxymethyl)phenyl]-piperazin-1-ylmethanone
CID 82509255
piperazin-1-yl-(2-propan-2-ylphenyl)methanone
CID 82510229
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
(3-fluoro-2-sulfanylphenyl)-piperazin-1-ylmethanone
CID 82511301
[2-[(2-chlorophenyl)methoxy]phenyl]-piperazin-1-ylmethanone
CID 83475674
piperazin-1-yl-(2-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119403179
(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001

Frequently Asked Questions

What is the IUPAC name of 2-(piperazine-1-carbonyl)benzoyl chloride?
The IUPAC name of 2-(piperazine-1-carbonyl)benzoyl chloride (CID 82511837) is 2-(piperazine-1-carbonyl)benzoyl chloride.
What is the SMILES notation for 2-(piperazine-1-carbonyl)benzoyl chloride?
The canonical SMILES for 2-(piperazine-1-carbonyl)benzoyl chloride is O=C(Cl)c1ccccc1C(=O)N1CCNCC1.
What is the InChIKey of 2-(piperazine-1-carbonyl)benzoyl chloride?
The InChIKey is VUTYNTWCLNFKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c13-11(16)9-3-1-2-4-10(9)12(17)15-7-5-14-6-8-15/h1-4,14H,5-8H2.
What are the key properties of 2-(piperazine-1-carbonyl)benzoyl chloride?
2-(piperazine-1-carbonyl)benzoyl chloride has a molecular weight of 252.70 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperazine-1-carbonyl)benzoyl chloride is sourced from PubChem (CID 82511837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).