6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid

C13H14BrN3O7 — CID 5245379

IUPAC6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O7/c14-12-9(16(21)22)6-8(7-10(12)17(23)24)13(20)15-5-3-1-2-4-11(18)19/h6-7H,1-5H2,(H,15,20)(H,18,19)
InChIKeyLDRLGKRGWDTZAO-UHFFFAOYSA-N
MW404.17 g/mol
LogP2.64
Rot. Bonds9

About 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid

6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid (PubChem CID 5245379) has the molecular formula C13H14BrN3O7 and a molecular weight of 404.17 g/mol. Its IUPAC name is 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
PubChem CID5245379
Molecular FormulaC13H14BrN3O7
Molecular Weight404.17 g/mol
Exact Mass403.00
IUPAC Name6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14BrN3O7/c14-12-9(16(21)22)6-8(7-10(12)17(23)24)13(20)15-5-3-1-2-4-11(18)19/h6-7H,1-5H2,(H,15,20)(H,18,19)
InChIKeyLDRLGKRGWDTZAO-UHFFFAOYSA-N
XLogP2.64
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-nitrobenzoyl)amino]hexanoic acid
CID 43238430
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-bromo-N-(5-methylsulfanylpentyl)-3-nitrobenzamide
CID 104921155
7-(5-bromo-4-fluoro-2-nitroanilino)heptanoic acid
CID 116736576
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid (CID 5245379) is 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1cc([N+](=O)[O-])c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid?
The InChIKey is LDRLGKRGWDTZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O7/c14-12-9(16(21)22)6-8(7-10(12)17(23)24)13(20)15-5-3-1-2-4-11(18)19/h6-7H,1-5H2,(H,15,20)(H,18,19).
What are the key properties of 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid?
6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid has a molecular weight of 404.17 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-3,5-dinitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 5245379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).