2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone

C19H17ClN4O4 — CID 27808810

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17ClN4O4/c20-13-5-6-16(17(11-13)24(26)27)22-7-9-23(10-8-22)19(25)12-15-14-3-1-2-4-18(14)28-21-15/h1-6,11H,7-10,12H2
InChIKeyREXAQMXIXNNWBZ-UHFFFAOYSA-N
MW400.82 g/mol
LogP3.28
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 27808810) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID27808810
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H17ClN4O4/c20-13-5-6-16(17(11-13)24(26)27)22-7-9-23(10-8-22)19(25)12-15-14-3-1-2-4-18(14)28-21-15/h1-6,11H,7-10,12H2
InChIKeyREXAQMXIXNNWBZ-UHFFFAOYSA-N
XLogP3.28
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 9210016
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 26660355
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carbaldehyde
CID 110850189
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 133324803
2-(1,2-benzoxazol-3-yl)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 56699603

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone (CID 27808810) is 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is REXAQMXIXNNWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-13-5-6-16(17(11-13)24(26)27)22-7-9-23(10-8-22)19(25)12-15-14-3-1-2-4-18(14)28-21-15/h1-6,11H,7-10,12H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 400.82 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27808810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).