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

C14H18BrN3O3 — CID 114545544

IUPAC(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cccc([N+](=O)[O-])c2Br)CC(C)N1C
InChIInChI=1S/C14H18BrN3O3/c1-9-7-17(8-10(2)16(9)3)14(19)11-5-4-6-12(13(11)15)18(20)21/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWXNLNGZHGOVFOX-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.52
Rot. Bonds2

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

(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone (PubChem CID 114545544) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
PubChem CID114545544
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
SMILESCC1CN(C(=O)c2cccc([N+](=O)[O-])c2Br)CC(C)N1C
InChIInChI=1S/C14H18BrN3O3/c1-9-7-17(8-10(2)16(9)3)14(19)11-5-4-6-12(13(11)15)18(20)21/h4-6,9-10H,7-8H2,1-3H3
InChIKeyWXNLNGZHGOVFOX-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-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 172646893
(2-bromo-3-nitrophenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104967303
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
(2-chloro-3-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104958547
2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-(methylamino)-3-nitrophenyl]methanone
CID 104773461
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone
CID 112745337
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone (CID 114545544) is (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2cccc([N+](=O)[O-])c2Br)CC(C)N1C.
What is the InChIKey of (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
The InChIKey is WXNLNGZHGOVFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-9-7-17(8-10(2)16(9)3)14(19)11-5-4-6-12(13(11)15)18(20)21/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of (2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone?
(2-bromo-3-nitrophenyl)-(3,4,5-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-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 114545544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).