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

C10H12BrN3O4 — CID 113415973

IUPAC3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Br)C(C)C(=O)O
InChIInChI=1S/C10H12BrN3O4/c1-5(10(15)16)6(2)13-9-8(11)3-7(4-12-9)14(17)18/h3-6H,1-2H3,(H,12,13)(H,15,16)
InChIKeyDUGWQQJWVRZSQM-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.27
Rot. Bonds5

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

3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid (PubChem CID 113415973) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
PubChem CID113415973
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Name3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cc1Br)C(C)C(=O)O
InChIInChI=1S/C10H12BrN3O4/c1-5(10(15)16)6(2)13-9-8(11)3-7(4-12-9)14(17)18/h3-6H,1-2H3,(H,12,13)(H,15,16)
InChIKeyDUGWQQJWVRZSQM-UHFFFAOYSA-N
XLogP2.27
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.27
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-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
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-bromo-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]pyridin-2-amine
CID 113338970
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
N-[1-(4-aminophenyl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 116650576
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid (CID 113415973) is 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid is CC(Nc1ncc([N+](=O)[O-])cc1Br)C(C)C(=O)O.
What is the InChIKey of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The InChIKey is DUGWQQJWVRZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-5(10(15)16)6(2)13-9-8(11)3-7(4-12-9)14(17)18/h3-6H,1-2H3,(H,12,13)(H,15,16).
What are the key properties of 3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid has a molecular weight of 318.13 g/mol, XLogP of 2.27, 5 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]-2-methylbutanoic acid is sourced from PubChem (CID 113415973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).