(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

C14H18BrN3O3 — CID 63634493

IUPAC(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)CC1(C)C
InChIInChI=1S/C14H18BrN3O3/c1-14(2)9-17(7-6-16(14)3)13(19)11-8-10(18(20)21)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCHPADQWWUGAXQU-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.52
Rot. Bonds2

About (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 63634493) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID63634493
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)CC1(C)C
InChIInChI=1S/C14H18BrN3O3/c1-14(2)9-17(7-6-16(14)3)13(19)11-8-10(18(20)21)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyCHPADQWWUGAXQU-UHFFFAOYSA-N
XLogP2.52
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.52
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

(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029870
(2-bromo-5-nitrophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304434
(2,4-dibromophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107952423
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
(2-amino-3-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 115936768
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
(2-amino-5-methylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 55249335
4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061545
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
CID 43430989

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 63634493) is (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)CC1(C)C.
What is the InChIKey of (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is CHPADQWWUGAXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-14(2)9-17(7-6-16(14)3)13(19)11-8-10(18(20)21)4-5-12(11)15/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 356.22 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63634493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).