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

C10H14BrN3O3 — CID 113420641

IUPAC2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCCC(CO)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-3-7(5-15)13-10-9(11)6(2)8(4-12-10)14(16)17/h4,7,15H,3,5H2,1-2H3,(H,12,13)
InChIKeyMGFYRYJCRBSYPB-UHFFFAOYSA-N
MW304.14 g/mol
LogP2.24
Rot. Bonds5

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

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol (PubChem CID 113420641) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
PubChem CID113420641
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC Name2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCCC(CO)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C10H14BrN3O3/c1-3-7(5-15)13-10-9(11)6(2)8(4-12-10)14(16)17/h4,7,15H,3,5H2,1-2H3,(H,12,13)
InChIKeyMGFYRYJCRBSYPB-UHFFFAOYSA-N
XLogP2.24
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 52.24
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'}

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Related Compounds

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 104507901
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
The IUPAC name of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol (CID 113420641) is 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol is CCC(CO)Nc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
The InChIKey is MGFYRYJCRBSYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-3-7(5-15)13-10-9(11)6(2)8(4-12-10)14(16)17/h4,7,15H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol?
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol has a molecular weight of 304.14 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 113420641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).