1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile

C14H16BrN3O2 — CID 104926863

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(Cc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H16BrN3O2/c1-14(10-16)4-6-17(7-5-14)9-11-2-3-12(18(19)20)8-13(11)15/h2-3,8H,4-7,9H2,1H3
InChIKeyXXAIGLOCKXVKSA-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.48
Rot. Bonds3

About 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile

1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 104926863) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID104926863
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(Cc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C14H16BrN3O2/c1-14(10-16)4-6-17(7-5-14)9-11-2-3-12(18(19)20)8-13(11)15/h2-3,8H,4-7,9H2,1H3
InChIKeyXXAIGLOCKXVKSA-UHFFFAOYSA-N
XLogP3.48
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.48
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-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82685282
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 107160855
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
3-[(2-bromo-4-nitrophenyl)methyl]-1-methylimidazolidine-2,4-dione
CID 86798983
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile (CID 104926863) is 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(Cc2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is XXAIGLOCKXVKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-14(10-16)4-6-17(7-5-14)9-11-2-3-12(18(19)20)8-13(11)15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 338.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 104926863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).