[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

C18H18ClN3O3 — CID 9082788

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O3/c1-13-12-14(6-7-16(13)22(24)25)18(23)21-10-8-20(9-11-21)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyFQCHMPLDKOMTMZ-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.52
Rot. Bonds3

About [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone

[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (PubChem CID 9082788) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
PubChem CID9082788
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O3/c1-13-12-14(6-7-16(13)22(24)25)18(23)21-10-8-20(9-11-21)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3
InChIKeyFQCHMPLDKOMTMZ-UHFFFAOYSA-N
XLogP3.52
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.52
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

(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
4-chloro-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664163
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 4105625
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731825
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone (CID 9082788) is [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is Cc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
The InChIKey is FQCHMPLDKOMTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-13-12-14(6-7-16(13)22(24)25)18(23)21-10-8-20(9-11-21)17-5-3-2-4-15(17)19/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone has a molecular weight of 359.81 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone is sourced from PubChem (CID 9082788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).