7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid

C12H16BrN3O4 — CID 79535669

IUPAC7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H16BrN3O4/c13-10-7-9(16(19)20)8-15-12(10)14-6-4-2-1-3-5-11(17)18/h7-8H,1-6H2,(H,14,15)(H,17,18)
InChIKeyNREZTQFSLLRFBV-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.20
Rot. Bonds9

About 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid

7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid (PubChem CID 79535669) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
PubChem CID79535669
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H16BrN3O4/c13-10-7-9(16(19)20)8-15-12(10)14-6-4-2-1-3-5-11(17)18/h7-8H,1-6H2,(H,14,15)(H,17,18)
InChIKeyNREZTQFSLLRFBV-UHFFFAOYSA-N
XLogP3.20
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-dimethylpropanamide
CID 79535237
3-[(3-bromo-5-nitro-2-pyridinyl)amino]-N-ethylpropanamide
CID 113410745
2-[(3-bromo-5-nitro-2-pyridinyl)amino]ethyl carbamate
CID 83205044
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716
2-[(3-bromo-5-nitro-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112696597
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine
CID 79534895
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79534604
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
1-[[(3-bromo-5-nitro-2-pyridinyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115433261

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid?
The IUPAC name of 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid (CID 79535669) is 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid is O=C(O)CCCCCCNc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid?
The InChIKey is NREZTQFSLLRFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c13-10-7-9(16(19)20)8-15-12(10)14-6-4-2-1-3-5-11(17)18/h7-8H,1-6H2,(H,14,15)(H,17,18).
What are the key properties of 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid?
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid has a molecular weight of 346.18 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid is sourced from PubChem (CID 79535669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).