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

C12H18BrN3O3 — CID 103730038

IUPAC3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H18BrN3O3/c1-2-3-9(4-5-17)7-14-12-11(13)6-10(8-15-12)16(18)19/h6,8-9,17H,2-5,7H2,1H3,(H,14,15)
InChIKeySFLOGOGJHFWAHU-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.96
Rot. Bonds8

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

3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol (PubChem CID 103730038) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
PubChem CID103730038
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC Name3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H18BrN3O3/c1-2-3-9(4-5-17)7-14-12-11(13)6-10(8-15-12)16(18)19/h6,8-9,17H,2-5,7H2,1H3,(H,14,15)
InChIKeySFLOGOGJHFWAHU-UHFFFAOYSA-N
XLogP2.96
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.96
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-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106113765
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-bromo-5-nitro-N-(2-phenylpropyl)pyridin-2-amine
CID 104591694
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]hexan-1-ol
CID 106115637
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-[[3-(methylamino)-5-nitroanilino]methyl]hexan-1-ol
CID 106118614
4-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutan-1-ol
CID 113244218
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112696597
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol (CID 103730038) is 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol is CCCC(CCO)CNc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
The InChIKey is SFLOGOGJHFWAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-2-3-9(4-5-17)7-14-12-11(13)6-10(8-15-12)16(18)19/h6,8-9,17H,2-5,7H2,1H3,(H,14,15).
What are the key properties of 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol?
3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol has a molecular weight of 332.20 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]hexan-1-ol is sourced from PubChem (CID 103730038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).