2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine

C19H19Br2N3O4 — CID 3132805

IUPAC2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCC1(C)C([N+](=O)[O-])C(c2ccc(Br)cc2)NC(c2ccc(Br)cc2)C1[N+](=O)[O-]
InChIInChI=1S/C19H19Br2N3O4/c1-19(2)17(23(25)26)15(11-3-7-13(20)8-4-11)22-16(18(19)24(27)28)12-5-9-14(21)10-6-12/h3-10,15-18,22H,1-2H3
InChIKeyHUTRAJQDESQABB-UHFFFAOYSA-N
MW513.19 g/mol
LogP4.91
Rot. Bonds4

About 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine

2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine (PubChem CID 3132805) has the molecular formula C19H19Br2N3O4 and a molecular weight of 513.19 g/mol. Its IUPAC name is 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine.

Molecular Properties

Compound Name2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
PubChem CID3132805
Molecular FormulaC19H19Br2N3O4
Molecular Weight513.19 g/mol
Exact Mass510.97
IUPAC Name2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCC1(C)C([N+](=O)[O-])C(c2ccc(Br)cc2)NC(c2ccc(Br)cc2)C1[N+](=O)[O-]
InChIInChI=1S/C19H19Br2N3O4/c1-19(2)17(23(25)26)15(11-3-7-13(20)8-4-11)22-16(18(19)24(27)28)12-5-9-14(21)10-6-12/h3-10,15-18,22H,1-2H3
InChIKeyHUTRAJQDESQABB-UHFFFAOYSA-N
XLogP4.91
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.19
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
CID 11918862
4-bromo-2-[6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
CID 3139600
(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine
CID 7407644
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-1-ium-2-yl]phenol
CID 11918861
2-[(2R,3S,4R,5S)-5-(4-bromophenyl)-3-nitro-4-phenylpyrrolidin-2-yl]pyridine
CID 102263404
1-bromo-4-nitrobenzene;ethane
CID 91498714
(7S)-5-(4-bromophenyl)-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 1422464
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
CID 914874
2-(4-bromophenyl)-3-fluoro-3-methylpiperidine
CID 84730127
3-(4-bromophenyl)-2,2-dimethylcyclobutan-1-amine
CID 81414942

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The IUPAC name of 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine (CID 3132805) is 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine.
What is the SMILES notation for 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The canonical SMILES for 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine is CC1(C)C([N+](=O)[O-])C(c2ccc(Br)cc2)NC(c2ccc(Br)cc2)C1[N+](=O)[O-].
What is the InChIKey of 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine?
The InChIKey is HUTRAJQDESQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O4/c1-19(2)17(23(25)26)15(11-3-7-13(20)8-4-11)22-16(18(19)24(27)28)12-5-9-14(21)10-6-12/h3-10,15-18,22H,1-2H3.
What are the key properties of 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine?
2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine has a molecular weight of 513.19 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine is sourced from PubChem (CID 3132805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).