7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid

C13H18BrN3O4 — CID 104507404

IUPAC7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NCCCCCCC(=O)O)c1Br
InChIInChI=1S/C13H18BrN3O4/c1-9-10(17(20)21)8-16-13(12(9)14)15-7-5-3-2-4-6-11(18)19/h8H,2-7H2,1H3,(H,15,16)(H,18,19)
InChIKeyXSCGMNAKDFSRGA-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.51
Rot. Bonds9

About 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid

7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid (PubChem CID 104507404) has the molecular formula C13H18BrN3O4 and a molecular weight of 360.21 g/mol. Its IUPAC name is 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
PubChem CID104507404
Molecular FormulaC13H18BrN3O4
Molecular Weight360.21 g/mol
Exact Mass359.05
IUPAC Name7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
SMILESCc1c([N+](=O)[O-])cnc(NCCCCCCC(=O)O)c1Br
InChIInChI=1S/C13H18BrN3O4/c1-9-10(17(20)21)8-16-13(12(9)14)15-7-5-3-2-4-6-11(18)19/h8H,2-7H2,1H3,(H,15,16)(H,18,19)
InChIKeyXSCGMNAKDFSRGA-UHFFFAOYSA-N
XLogP3.51
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.51
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

6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 104576353
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 79535669
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 114144430
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid?
The IUPAC name of 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid (CID 104507404) is 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid is Cc1c([N+](=O)[O-])cnc(NCCCCCCC(=O)O)c1Br.
What is the InChIKey of 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid?
The InChIKey is XSCGMNAKDFSRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4/c1-9-10(17(20)21)8-16-13(12(9)14)15-7-5-3-2-4-6-11(18)19/h8H,2-7H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid?
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid has a molecular weight of 360.21 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid is sourced from PubChem (CID 104507404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).