[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate

C8H9BrN2O2 — CID 175074790

IUPAC[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(CBr)ccn1
InChIInChI=1S/C8H9BrN2O2/c1-10-8(12)13-7-4-6(5-9)2-3-11-7/h2-4H,5H2,1H3,(H,10,12)
InChIKeyPSEJQDGVMHEYAG-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.69
Rot. Bonds2

About [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate

[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate (PubChem CID 175074790) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate
PubChem CID175074790
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(CBr)ccn1
InChIInChI=1S/C8H9BrN2O2/c1-10-8(12)13-7-4-6(5-9)2-3-11-7/h2-4H,5H2,1H3,(H,10,12)
InChIKeyPSEJQDGVMHEYAG-UHFFFAOYSA-N
XLogP1.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate
CID 86732635
[4-(2-bromoethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 151482557
[4-(2-aminoethyl)-2-pyridinyl] N-tert-butylcarbamate
CID 174550199
[4-(hydroxymethyl)-2-pyridinyl] N-[(4-methoxyphenyl)methyl]carbamate
CID 140752895
[4-[(2-methylphenyl)methyl]-2-pyridinyl] hydrogen carbonate
CID 118915620
[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid
CID 118292120
[4-[2-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-5-yl]-2-pyridinyl] N-methylcarbamate
CID 175073493
[4-(bromomethyl)-2-pyridinyl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 118294574
(2-carboxyoxy-4-pyridinyl)methylphosphonic acid
CID 70130497
[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175473757
N-[(2-methoxy-4-pyridinyl)methyl]cyclopropanecarboxamide
CID 60715595
methyl (2S)-3-(2-methoxy-4-pyridinyl)-2-methylpropanoate
CID 122545540

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate?
The IUPAC name of [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate (CID 175074790) is [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate.
What is the SMILES notation for [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate?
The canonical SMILES for [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate is CNC(=O)Oc1cc(CBr)ccn1.
What is the InChIKey of [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate?
The InChIKey is PSEJQDGVMHEYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-10-8(12)13-7-4-6(5-9)2-3-11-7/h2-4H,5H2,1H3,(H,10,12).
What are the key properties of [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate?
[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate has a molecular weight of 245.08 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-2-pyridinyl] N-methylcarbamate is sourced from PubChem (CID 175074790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).