[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid

C12H17BrN2O2 — CID 87536504

IUPAC[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cccc(Br)n1)NC(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)9(15-11(16)17)7-8-5-4-6-10(13)14-8/h4-6,9,15H,7H2,1-3H3,(H,16,17)
InChIKeyUIDSKACQBGXOQL-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.07
Rot. Bonds3

About [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid

[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87536504) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID87536504
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cccc(Br)n1)NC(=O)O
InChIInChI=1S/C12H17BrN2O2/c1-12(2,3)9(15-11(16)17)7-8-5-4-6-10(13)14-8/h4-6,9,15H,7H2,1-3H3,(H,16,17)
InChIKeyUIDSKACQBGXOQL-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid (CID 87536504) is [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cccc(Br)n1)NC(=O)O.
What is the InChIKey of [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is UIDSKACQBGXOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-12(2,3)9(15-11(16)17)7-8-5-4-6-10(13)14-8/h4-6,9,15H,7H2,1-3H3,(H,16,17).
What are the key properties of [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 301.18 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87536504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).