(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C12H14BrN3O3 — CID 172646893

IUPAC(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2Br)CCN1
InChIInChI=1S/C12H14BrN3O3/c1-8-7-15(6-5-14-8)12(17)9-3-2-4-10(11(9)13)16(18)19/h2-4,8,14H,5-7H2,1H3/t8-/m0/s1
InChIKeyXVKALJBXCMVMBQ-QMMMGPOBSA-N
MW328.17 g/mol
LogP1.79
Rot. Bonds2

About (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 172646893) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID172646893
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2Br)CCN1
InChIInChI=1S/C12H14BrN3O3/c1-8-7-15(6-5-14-8)12(17)9-3-2-4-10(11(9)13)16(18)19/h2-4,8,14H,5-7H2,1H3/t8-/m0/s1
InChIKeyXVKALJBXCMVMBQ-QMMMGPOBSA-N
XLogP1.79
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.79
H-Bond Donors ≤ 51
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-amino-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 119577850
(2-bromo-3-nitrophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 113367154
(2-bromo-3-nitrophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 114545544
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427493
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
(2-bromo-4-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 170995616
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104894013
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
(2-chlorophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427998
(3-hydroxy-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82829933
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 172646893) is (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2cccc([N+](=O)[O-])c2Br)CCN1.
What is the InChIKey of (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is XVKALJBXCMVMBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-8-7-15(6-5-14-8)12(17)9-3-2-4-10(11(9)13)16(18)19/h2-4,8,14H,5-7H2,1H3/t8-/m0/s1.
What are the key properties of (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 328.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 172646893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).