(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C15H20BrClN4O3 — CID 120995986

IUPAC(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H19BrN4O3.ClH/c16-12-7-11(8-14(9-12)20(22)23)15(21)19-4-1-13(10-19)18-5-2-17-3-6-18;/h7-9,13,17H,1-6,10H2;1H
InChIKeyJWTBEMGCFUKIQT-UHFFFAOYSA-N
MW419.71 g/mol
LogP1.90
Rot. Bonds3

About (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120995986) has the molecular formula C15H20BrClN4O3 and a molecular weight of 419.71 g/mol. Its IUPAC name is (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120995986
Molecular FormulaC15H20BrClN4O3
Molecular Weight419.71 g/mol
Exact Mass418.04
IUPAC Name(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H19BrN4O3.ClH/c16-12-7-11(8-14(9-12)20(22)23)15(21)19-4-1-13(10-19)18-5-2-17-3-6-18;/h7-9,13,17H,1-6,10H2;1H
InChIKeyJWTBEMGCFUKIQT-UHFFFAOYSA-N
XLogP1.90
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.71
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
CID 120994504
(3-bromo-5-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995836
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801387
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833
(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994398

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120995986) is (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cc(Br)cc([N+](=O)[O-])c1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is JWTBEMGCFUKIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3.ClH/c16-12-7-11(8-14(9-12)20(22)23)15(21)19-4-1-13(10-19)18-5-2-17-3-6-18;/h7-9,13,17H,1-6,10H2;1H.
What are the key properties of (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 419.71 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120995986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).