2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol

C9H13N3O3S — CID 102771172

IUPAC2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N3O3S/c1-9(2)5(3-6(9)13)11-8-10-4-7(16-8)12(14)15/h4-6,13H,3H2,1-2H3,(H,10,11)
InChIKeyNIWBNOHDSVYNMO-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.62
Rot. Bonds3

About 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol

2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol (PubChem CID 102771172) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol
PubChem CID102771172
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H13N3O3S/c1-9(2)5(3-6(9)13)11-8-10-4-7(16-8)12(14)15/h4-6,13H,3H2,1-2H3,(H,10,11)
InChIKeyNIWBNOHDSVYNMO-UHFFFAOYSA-N
XLogP1.62
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethylcyclopropyl)-5-nitro-1,3-thiazol-2-amine
CID 102770701
5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)-1,3-thiazol-2-amine
CID 102770919
2,2-dimethyl-3-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclobutan-1-ol
CID 114630052
4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclohexan-1-ol
CID 102770367
N-(3,3-dimethylcyclohexyl)-5-nitro-1,3-thiazol-2-amine
CID 102770963
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630234
cis-(1R,3S)-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopentane-1-carboxylic acid
CID 106322245
4-[(5-nitro-1,3-thiazol-2-yl)amino]cyclopent-2-ene-1-carboxylic acid
CID 102769905
2-[ethyl-[3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122062047
3-[(6-chloro-4-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 104952878
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-amine
CID 102770953

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol (CID 102771172) is 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol is CC1(C)C(O)CC1Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol?
The InChIKey is NIWBNOHDSVYNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(2)5(3-6(9)13)11-8-10-4-7(16-8)12(14)15/h4-6,13H,3H2,1-2H3,(H,10,11).
What are the key properties of 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol?
2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol has a molecular weight of 243.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol is sourced from PubChem (CID 102771172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).