[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone

C19H19BrN2O3 — CID 55854855

IUPAC[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19BrN2O3/c1-13-2-4-14(5-3-13)19(23)15-8-10-21(11-9-15)17-7-6-16(20)12-18(17)22(24)25/h2-7,12,15H,8-11H2,1H3
InChIKeyFKMRSQBKDSZQGI-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.77
Rot. Bonds4

About [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone

[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 55854855) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
PubChem CID55854855
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Name[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H19BrN2O3/c1-13-2-4-14(5-3-13)19(23)15-8-10-21(11-9-15)17-7-6-16(20)12-18(17)22(24)25/h2-7,12,15H,8-11H2,1H3
InChIKeyFKMRSQBKDSZQGI-UHFFFAOYSA-N
XLogP4.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.77
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

[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 55501451
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 133389563
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564
(4-methylphenyl)-[1-(5-methylsulfanyl-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 55956973
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone (CID 55854855) is [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2CCN(c3ccc(Br)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?
The InChIKey is FKMRSQBKDSZQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-13-2-4-14(5-3-13)19(23)15-8-10-21(11-9-15)17-7-6-16(20)12-18(17)22(24)25/h2-7,12,15H,8-11H2,1H3.
What are the key properties of [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone?
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 403.28 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 55854855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).