(4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone

C18H19BrN4O3 — CID 58484547

IUPAC(4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc(Br)cc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C18H19BrN4O3/c1-12-9-13(2)17(20-11-12)21-5-7-22(8-6-21)18(24)15-4-3-14(19)10-16(15)23(25)26/h3-4,9-11H,5-8H2,1-2H3
InChIKeyNBVPTSYVBMAJGD-UHFFFAOYSA-N
MW419.28 g/mol
LogP3.33
Rot. Bonds3

About (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone

(4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 58484547) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID58484547
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Name(4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1cnc(N2CCN(C(=O)c3ccc(Br)cc3[N+](=O)[O-])CC2)c(C)c1
InChIInChI=1S/C18H19BrN4O3/c1-12-9-13(2)17(20-11-12)21-5-7-22(8-6-21)18(24)15-4-3-14(19)10-16(15)23(25)26/h3-4,9-11H,5-8H2,1-2H3
InChIKeyNBVPTSYVBMAJGD-UHFFFAOYSA-N
XLogP3.33
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone (CID 58484547) is (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone is Cc1cnc(N2CCN(C(=O)c3ccc(Br)cc3[N+](=O)[O-])CC2)c(C)c1.
What is the InChIKey of (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is NBVPTSYVBMAJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c1-12-9-13(2)17(20-11-12)21-5-7-22(8-6-21)18(24)15-4-3-14(19)10-16(15)23(25)26/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone?
(4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 419.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-nitrophenyl)-[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58484547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).