3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol

C12H16BrN3O3 — CID 114630234

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NC2CC(O)C2(C)C)c1Br
InChIInChI=1S/C12H16BrN3O3/c1-6-7(16(18)19)5-14-11(10(6)13)15-8-4-9(17)12(8,2)3/h5,8-9,17H,4H2,1-3H3,(H,14,15)
InChIKeyGBTWDEFMXLAKGP-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.63
Rot. Bonds3

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 114630234) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
PubChem CID114630234
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NC2CC(O)C2(C)C)c1Br
InChIInChI=1S/C12H16BrN3O3/c1-6-7(16(18)19)5-14-11(10(6)13)15-8-4-9(17)12(8,2)3/h5,8-9,17H,4H2,1-3H3,(H,14,15)
InChIKeyGBTWDEFMXLAKGP-UHFFFAOYSA-N
XLogP2.63
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
CID 104576469
2,2-dimethyl-3-[(3-nitro-2-pyridinyl)amino]cyclobutan-1-ol
CID 114630093
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
CID 104508124
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508020
3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
CID 104508055
3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104576505
3-[(5-bromo-3-methyl-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630263
2,2-dimethyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]cyclobutan-1-ol
CID 102771172
3-[(3,5-dibromo-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630231
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
3-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-2,2-dimethylcyclobutan-1-ol
CID 114632983

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol (CID 114630234) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol is Cc1c([N+](=O)[O-])cnc(NC2CC(O)C2(C)C)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is GBTWDEFMXLAKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-6-7(16(18)19)5-14-11(10(6)13)15-8-4-9(17)12(8,2)3/h5,8-9,17H,4H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 330.18 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114630234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).