[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid

C12H17BrN2O2 — CID 118292120

IUPAC[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1cc(CBr)ccn1
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)10(15-11(16)17)9-6-8(7-13)4-5-14-9/h4-6,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyONJYIIHEMITBED-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.33
Rot. Bonds3

About [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid

[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 118292120) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID118292120
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1cc(CBr)ccn1
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)10(15-11(16)17)9-6-8(7-13)4-5-14-9/h4-6,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyONJYIIHEMITBED-UHFFFAOYSA-N
XLogP3.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid (CID 118292120) is [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)c1cc(CBr)ccn1.
What is the InChIKey of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is ONJYIIHEMITBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)10(15-11(16)17)9-6-8(7-13)4-5-14-9/h4-6,10,15H,7H2,1-3H3,(H,16,17).
What are the key properties of [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid?
[1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 301.18 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(bromomethyl)-2-pyridinyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 118292120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).