7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid

C13H17BrN2O3 — CID 120524022

IUPAC7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccncc1Br
InChIInChI=1S/C13H17BrN2O3/c14-11-9-15-8-6-10(11)13(19)16-7-4-2-1-3-5-12(17)18/h6,8-9H,1-5,7H2,(H,16,19)(H,17,18)
InChIKeyBNDJAUBCFAWJLJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.61
Rot. Bonds8

About 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid

7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid (PubChem CID 120524022) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid
PubChem CID120524022
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1ccncc1Br
InChIInChI=1S/C13H17BrN2O3/c14-11-9-15-8-6-10(11)13(19)16-7-4-2-1-3-5-12(17)18/h6,8-9H,1-5,7H2,(H,16,19)(H,17,18)
InChIKeyBNDJAUBCFAWJLJ-UHFFFAOYSA-N
XLogP2.61
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
7-[(2-pyridin-4-ylacetyl)amino]heptanoic acid
CID 24700548
6-[(2-pyridin-4-ylacetyl)amino]hexanoic acid
CID 16789577
7-[(5-bromo-2-chlorobenzoyl)amino]heptanoic acid
CID 43240050
6-(pyridazine-4-carbonylamino)hexanoic acid
CID 112555129
3-bromo-N-(2-hydroxy-2-methylpropyl)pyridine-4-carboxamide
CID 131049000
6-[(2-fluoropyridine-3-carbonyl)amino]hexanoic acid
CID 114037457
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
8-[(3-bromofuran-2-carbonyl)amino]octanoic acid
CID 120535676
5-[(6-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 66463056
3-fluoro-N-(5-hydroxypentyl)pyridine-4-carboxamide
CID 107317148
methyl 6-[(4-chloropyridine-3-carbonyl)amino]hexanoate
CID 103871236

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid?
The IUPAC name of 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid (CID 120524022) is 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1ccncc1Br.
What is the InChIKey of 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid?
The InChIKey is BNDJAUBCFAWJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-11-9-15-8-6-10(11)13(19)16-7-4-2-1-3-5-12(17)18/h6,8-9H,1-5,7H2,(H,16,19)(H,17,18).
What are the key properties of 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid?
7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromopyridine-4-carbonyl)amino]heptanoic acid is sourced from PubChem (CID 120524022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).