4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid

C9H10BrN3O4 — CID 146560512

IUPAC4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid
SMILESO=C(O)CCCNc1nc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O4/c10-7-4-3-6(13(16)17)9(12-7)11-5-1-2-8(14)15/h3-4H,1-2,5H2,(H,11,12)(H,14,15)
InChIKeyQZTFQEAKINIVEP-UHFFFAOYSA-N
MW304.10 g/mol
LogP2.03
Rot. Bonds6

About 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid

4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid (PubChem CID 146560512) has the molecular formula C9H10BrN3O4 and a molecular weight of 304.10 g/mol. Its IUPAC name is 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid
PubChem CID146560512
Molecular FormulaC9H10BrN3O4
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Name4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid
SMILESO=C(O)CCCNc1nc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O4/c10-7-4-3-6(13(16)17)9(12-7)11-5-1-2-8(14)15/h3-4H,1-2,5H2,(H,11,12)(H,14,15)
InChIKeyQZTFQEAKINIVEP-UHFFFAOYSA-N
XLogP2.03
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
4-[[6-(3-carboxypropylamino)-3-nitro-2-pyridinyl]amino]-4-oxobutanoic acid
CID 141018839
4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
CID 66934353
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanamide
CID 113286764
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374
2-[[1-carboxy-5-[(6-fluoro-3-nitro-2-pyridinyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 78046914
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
methyl 6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoate
CID 115323388
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 113286719
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
4-[(5-bromo-2-nitrophenyl)sulfonylamino]butanoic acid
CID 61063298
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
CID 110172492

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid?
The IUPAC name of 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid (CID 146560512) is 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid?
The canonical SMILES for 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid is O=C(O)CCCNc1nc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid?
The InChIKey is QZTFQEAKINIVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O4/c10-7-4-3-6(13(16)17)9(12-7)11-5-1-2-8(14)15/h3-4H,1-2,5H2,(H,11,12)(H,14,15).
What are the key properties of 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid?
4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid has a molecular weight of 304.10 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-nitro-2-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 146560512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).