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

C9H12BrN3O3 — CID 80708503

IUPAC3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCC(CCO)Nc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O3/c1-6(2-3-14)12-9-8(13(15)16)4-7(10)5-11-9/h4-6,14H,2-3H2,1H3,(H,11,12)
InChIKeyNESYHUCNLVRCHM-UHFFFAOYSA-N
MW290.12 g/mol
LogP1.94
Rot. Bonds5

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

3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol (PubChem CID 80708503) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
PubChem CID80708503
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
SMILESCC(CCO)Nc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O3/c1-6(2-3-14)12-9-8(13(15)16)4-7(10)5-11-9/h4-6,14H,2-3H2,1H3,(H,11,12)
InChIKeyNESYHUCNLVRCHM-UHFFFAOYSA-N
XLogP1.94
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 51.94
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

5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
CID 63463823
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61480118
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704072
5-methyl-N-(5-methylhexan-2-yl)-3-nitropyridin-2-amine
CID 66278295
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
N-(5-bromo-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 113282676
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
5-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-nitropyridin-2-amine
CID 113387431

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol?
The IUPAC name of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol (CID 80708503) is 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol is CC(CCO)Nc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol?
The InChIKey is NESYHUCNLVRCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-6(2-3-14)12-9-8(13(15)16)4-7(10)5-11-9/h4-6,14H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol?
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol has a molecular weight of 290.12 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 80708503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).