[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone

C18H16ClN3O4 — CID 7936754

IUPAC[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C18H16ClN3O4/c19-16-12-14(22(25)26)6-7-15(16)18(24)21-10-8-20(9-11-21)17(23)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyRDFZWINJKOUOSR-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.85
Rot. Bonds3

About [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone

[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone (PubChem CID 7936754) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
PubChem CID7936754
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C18H16ClN3O4/c19-16-12-14(22(25)26)6-7-15(16)18(24)21-10-8-20(9-11-21)17(23)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyRDFZWINJKOUOSR-UHFFFAOYSA-N
XLogP2.85
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 34342853
(2-chloro-4-nitrophenyl)-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]methanone
CID 17368945
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443463
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 3752106
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone (CID 7936754) is [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is RDFZWINJKOUOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c19-16-12-14(22(25)26)6-7-15(16)18(24)21-10-8-20(9-11-21)17(23)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone?
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 373.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 7936754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).