1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine

C13H17BrN2O2 — CID 107079018

IUPAC1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2CBr)C1
InChIInChI=1S/C13H17BrN2O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyOXOWCXXYTFQNBD-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.73
Rot. Bonds3

About 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine

1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine (PubChem CID 107079018) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
PubChem CID107079018
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2CBr)C1
InChIInChI=1S/C13H17BrN2O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyOXOWCXXYTFQNBD-UHFFFAOYSA-N
XLogP3.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
CID 107085435
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
N-[[1-(2-bromo-4-nitrophenyl)piperidin-3-yl]methyl]propan-2-amine
CID 63241451
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
N-[(3S)-1-[2-(methoxymethyl)-4-nitrophenyl]piperidin-3-yl]acetamide
CID 97098495
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine?
The IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine (CID 107079018) is 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine.
What is the SMILES notation for 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine?
The canonical SMILES for 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine is CC1CCCN(c2ccc([N+](=O)[O-])cc2CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine?
The InChIKey is OXOWCXXYTFQNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine?
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine has a molecular weight of 313.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine is sourced from PubChem (CID 107079018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).