[6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid

C12H13ClN2O2 — CID 141326546

IUPAC[6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid
SMILESCC(C)(C)C#Cc1cc(Cl)ncc1NC(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)5-4-8-6-10(13)14-7-9(8)15-11(16)17/h6-7,15H,1-3H3,(H,16,17)
InChIKeyWFDWFZYVWDGFPF-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.22
Rot. Bonds1

About [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid

[6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid (PubChem CID 141326546) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid
PubChem CID141326546
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name[6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid
SMILESCC(C)(C)C#Cc1cc(Cl)ncc1NC(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)5-4-8-6-10(13)14-7-9(8)15-11(16)17/h6-7,15H,1-3H3,(H,16,17)
InChIKeyWFDWFZYVWDGFPF-UHFFFAOYSA-N
XLogP3.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-4-[(3R)-3-hydroxybutyl]-3-pyridinyl]carbamic acid
CID 155011520
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[6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid
CID 118064164
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(2,4-dichloropyrimidin-5-yl)carbamic acid
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tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
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tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
2-[(2-chloro-5-methyl-4-pyridinyl)amino]acetamide;ethane
CID 153404933
N-(4-chlorophenyl)-6-(3,3-dimethylbut-1-ynyl)pyridine-3-carboxamide
CID 59811252
6-bromo-N-(6-chloro-4-methyl-3-pyridinyl)pyridine-3-carboxamide
CID 113263005
N-(6-chloro-4-methyl-3-pyridinyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 114256390
[6-chloro-3-[2-[2,2-dimethylpropyl(dimethyl)silyl]ethynyl]pyridazin-4-yl]carbamic acid
CID 174049229

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid?
The IUPAC name of [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid (CID 141326546) is [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid.
What is the SMILES notation for [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid?
The canonical SMILES for [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid is CC(C)(C)C#Cc1cc(Cl)ncc1NC(=O)O.
What is the InChIKey of [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid?
The InChIKey is WFDWFZYVWDGFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,3)5-4-8-6-10(13)14-7-9(8)15-11(16)17/h6-7,15H,1-3H3,(H,16,17).
What are the key properties of [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid?
[6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid has a molecular weight of 252.70 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]carbamic acid is sourced from PubChem (CID 141326546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).