[5-(2-bromoethyl)-2-pyridinyl]carbamic acid

C8H9BrN2O2 — CID 174508330

IUPAC[5-(2-bromoethyl)-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(CCBr)cn1
InChIInChI=1S/C8H9BrN2O2/c9-4-3-6-1-2-7(10-5-6)11-8(12)13/h1-2,5H,3-4H2,(H,10,11)(H,12,13)
InChIKeyKXEOPPYWNZLBKP-UHFFFAOYSA-N
MW245.08 g/mol
LogP2.11
Rot. Bonds3

About [5-(2-bromoethyl)-2-pyridinyl]carbamic acid

[5-(2-bromoethyl)-2-pyridinyl]carbamic acid (PubChem CID 174508330) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is [5-(2-bromoethyl)-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-(2-bromoethyl)-2-pyridinyl]carbamic acid
PubChem CID174508330
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name[5-(2-bromoethyl)-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(CCBr)cn1
InChIInChI=1S/C8H9BrN2O2/c9-4-3-6-1-2-7(10-5-6)11-8(12)13/h1-2,5H,3-4H2,(H,10,11)(H,12,13)
InChIKeyKXEOPPYWNZLBKP-UHFFFAOYSA-N
XLogP2.11
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(bromomethyl)-2-pyridinyl]-2,2,2-trifluoroacetamide
CID 170943583
(5-phenyl-2-pyridinyl)carbamic acid
CID 69225879
[5-(2-bromoethyl)-2-pyridinyl] acetate
CID 174760588
2-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)acetamide
CID 29260244
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
2-bromo-N-[5-(cyclopropylmethyl)-2-pyridinyl]propanamide
CID 163238093
cis-(1S,2S)-2-[(5-ethyl-2-pyridinyl)carbamoyl]-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 166275317
N-[5-(oxiran-2-ylmethyl)-2-pyridinyl]acetamide
CID 19385019
[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]carbamic acid
CID 135183930
N-[5-(hydroxymethyl)-2-pyridinyl]-2-methylpropanamide
CID 82343659
N-[5-(aminomethyl)-2-pyridinyl]-4-methylbenzamide
CID 55063231
2-(4-methylphenyl)-N-(5-phenyl-2-pyridinyl)acetamide
CID 90935995

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromoethyl)-2-pyridinyl]carbamic acid?
The IUPAC name of [5-(2-bromoethyl)-2-pyridinyl]carbamic acid (CID 174508330) is [5-(2-bromoethyl)-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-(2-bromoethyl)-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-(2-bromoethyl)-2-pyridinyl]carbamic acid is O=C(O)Nc1ccc(CCBr)cn1.
What is the InChIKey of [5-(2-bromoethyl)-2-pyridinyl]carbamic acid?
The InChIKey is KXEOPPYWNZLBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c9-4-3-6-1-2-7(10-5-6)11-8(12)13/h1-2,5H,3-4H2,(H,10,11)(H,12,13).
What are the key properties of [5-(2-bromoethyl)-2-pyridinyl]carbamic acid?
[5-(2-bromoethyl)-2-pyridinyl]carbamic acid has a molecular weight of 245.08 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromoethyl)-2-pyridinyl]carbamic acid is sourced from PubChem (CID 174508330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).