(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid

C11H14BrN3O4 — CID 122062843

IUPAC(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ncc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C11H14BrN3O4/c1-2-3-4-9(11(16)17)14-10-8(12)5-7(6-13-10)15(18)19/h5-6,9H,2-4H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyIYEPMDNCFSBOIF-VIFPVBQESA-N
MW332.15 g/mol
LogP2.81
Rot. Bonds7

About (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid

(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid (PubChem CID 122062843) has the molecular formula C11H14BrN3O4 and a molecular weight of 332.15 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
PubChem CID122062843
Molecular FormulaC11H14BrN3O4
Molecular Weight332.15 g/mol
Exact Mass331.02
IUPAC Name(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1ncc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C11H14BrN3O4/c1-2-3-4-9(11(16)17)14-10-8(12)5-7(6-13-10)15(18)19/h5-6,9H,2-4H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKeyIYEPMDNCFSBOIF-VIFPVBQESA-N
XLogP2.81
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.81
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-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113415973
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 79535149
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
2-[(3-bromo-2-pyridinyl)amino]hexanoic acid
CID 122060294
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid (CID 122062843) is (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid is CCCC[C@H](Nc1ncc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid?
The InChIKey is IYEPMDNCFSBOIF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BrN3O4/c1-2-3-4-9(11(16)17)14-10-8(12)5-7(6-13-10)15(18)19/h5-6,9H,2-4H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid?
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid has a molecular weight of 332.15 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid is sourced from PubChem (CID 122062843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).