6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile

C17H16BrN5O2 — CID 133286740

IUPAC6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(Nc3ccc(Br)cc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C17H16BrN5O2/c18-13-2-3-15(16(9-13)23(24)25)21-14-5-7-22(8-6-14)17-4-1-12(10-19)11-20-17/h1-4,9,11,14,21H,5-8H2
InChIKeyITNXVMLLHQGURH-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.70
Rot. Bonds4

About 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile

6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 133286740) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID133286740
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCC(Nc3ccc(Br)cc3[N+](=O)[O-])CC2)nc1
InChIInChI=1S/C17H16BrN5O2/c18-13-2-3-15(16(9-13)23(24)25)21-14-5-7-22(8-6-14)17-4-1-12(10-19)11-20-17/h1-4,9,11,14,21H,5-8H2
InChIKeyITNXVMLLHQGURH-UHFFFAOYSA-N
XLogP3.70
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.70
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

6-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
CID 133286761
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
6-[4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]piperidin-1-yl]pyridine-3-carbonitrile
CID 133286798
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
N-(5-bromo-2-nitrophenyl)-1-(6-methyl-2-pyridinyl)piperidin-4-amine
CID 133394005
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile (CID 133286740) is 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCC(Nc3ccc(Br)cc3[N+](=O)[O-])CC2)nc1.
What is the InChIKey of 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ITNXVMLLHQGURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c18-13-2-3-15(16(9-13)23(24)25)21-14-5-7-22(8-6-14)17-4-1-12(10-19)11-20-17/h1-4,9,11,14,21H,5-8H2.
What are the key properties of 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 402.25 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 133286740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).