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

C12H18BrN3O4 — CID 104576400

IUPAC1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C12H18BrN3O4/c1-8-9(16(18)19)6-14-11(10(8)13)15-7-12(2,17)4-5-20-3/h6,17H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyJOLGYSORBKEBDL-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.26
Rot. Bonds7

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

1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 104576400) has the molecular formula C12H18BrN3O4 and a molecular weight of 348.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
PubChem CID104576400
Molecular FormulaC12H18BrN3O4
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C12H18BrN3O4/c1-8-9(16(18)19)6-14-11(10(8)13)15-7-12(2,17)4-5-20-3/h6,17H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyJOLGYSORBKEBDL-UHFFFAOYSA-N
XLogP2.26
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.26
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

3-bromo-N-(2,2-dimethylheptyl)-4-methyl-5-nitropyridin-2-amine
CID 104508088
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
1-[(3-bromo-5-nitro-4-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106253550
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 114144430
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
1-[(5-bromo-3-fluoro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106253455
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol (CID 104576400) is 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is JOLGYSORBKEBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4/c1-8-9(16(18)19)6-14-11(10(8)13)15-7-12(2,17)4-5-20-3/h6,17H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol?
1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 348.20 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 104576400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).