(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone

C17H15BrClN3O3 — CID 2888815

IUPAC(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H15BrClN3O3/c18-13-3-1-2-12(10-13)17(23)21-8-6-20(7-9-21)16-5-4-14(22(24)25)11-15(16)19/h1-5,10-11H,6-9H2
InChIKeySZCWCXRKYQDQEZ-UHFFFAOYSA-N
MW424.68 g/mol
LogP3.97
Rot. Bonds3

About (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone

(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2888815) has the molecular formula C17H15BrClN3O3 and a molecular weight of 424.68 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2888815
Molecular FormulaC17H15BrClN3O3
Molecular Weight424.68 g/mol
Exact Mass423.00
IUPAC Name(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C17H15BrClN3O3/c18-13-3-1-2-12(10-13)17(23)21-8-6-20(7-9-21)16-5-4-14(22(24)25)11-15(16)19/h1-5,10-11H,6-9H2
InChIKeySZCWCXRKYQDQEZ-UHFFFAOYSA-N
XLogP3.97
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.68
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
[4-(2-amino-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 58425640
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone (CID 2888815) is (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is SZCWCXRKYQDQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O3/c18-13-3-1-2-12(10-13)17(23)21-8-6-20(7-9-21)16-5-4-14(22(24)25)11-15(16)19/h1-5,10-11H,6-9H2.
What are the key properties of (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 424.68 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2888815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).