6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid

C13H15BrN2O5 — CID 43238430

IUPAC6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O5/c14-10-6-5-9(8-11(10)16(20)21)13(19)15-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,15,19)(H,17,18)
InChIKeyMNZVGLZDKBLDID-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.73
Rot. Bonds8

About 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid

6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid (PubChem CID 43238430) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
PubChem CID43238430
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Name6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15BrN2O5/c14-10-6-5-9(8-11(10)16(20)21)13(19)15-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,15,19)(H,17,18)
InChIKeyMNZVGLZDKBLDID-UHFFFAOYSA-N
XLogP2.73
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
CID 5245379
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-bromo-N-(2-cyanoethyl)-3-nitrobenzamide
CID 60659323
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-bromo-N-[2-(methylsulfamoyl)ethyl]-3-nitrobenzamide
CID 106336067
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid (CID 43238430) is 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is MNZVGLZDKBLDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c14-10-6-5-9(8-11(10)16(20)21)13(19)15-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,15,19)(H,17,18).
What are the key properties of 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid?
6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 359.18 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-3-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 43238430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).