[4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone

C16H16BrN5O3 — CID 133394136

IUPAC[4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCC(Nc2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16BrN5O3/c17-11-1-2-15(22(24)25)13(9-11)20-12-3-7-21(8-4-12)16(23)14-10-18-5-6-19-14/h1-2,5-6,9-10,12,20H,3-4,7-8H2
InChIKeyYDABJNKQLCUILK-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.86
Rot. Bonds4

About [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone

[4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 133394136) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone
PubChem CID133394136
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name[4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone
SMILESO=C(c1cnccn1)N1CCC(Nc2cc(Br)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16BrN5O3/c17-11-1-2-15(22(24)25)13(9-11)20-12-3-7-21(8-4-12)16(23)14-10-18-5-6-19-14/h1-2,5-6,9-10,12,20H,3-4,7-8H2
InChIKeyYDABJNKQLCUILK-UHFFFAOYSA-N
XLogP2.86
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
CID 71116561
N-(5-bromo-2-nitrophenyl)thian-4-amine
CID 113260841
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
N-(5-bromo-2-nitrophenyl)-1-(6-methyl-2-pyridinyl)piperidin-4-amine
CID 133394005
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
[4-[(4-methoxycyclohexyl)amino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 165419586
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
2,2-dimethyl-N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide
CID 110821253
N-[1-(pyrazine-2-carbonyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110821254

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone (CID 133394136) is [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone is O=C(c1cnccn1)N1CCC(Nc2cc(Br)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is YDABJNKQLCUILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c17-11-1-2-15(22(24)25)13(9-11)20-12-3-7-21(8-4-12)16(23)14-10-18-5-6-19-14/h1-2,5-6,9-10,12,20H,3-4,7-8H2.
What are the key properties of [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone?
[4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 406.24 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-nitroanilino)piperidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 133394136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).