[4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid

C12H18BN3O5 — CID 22178836

IUPAC[4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid
SMILESNCCCCCC(=O)Nc1ccc(B(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BN3O5/c14-7-3-1-2-4-12(17)15-10-6-5-9(13(18)19)8-11(10)16(20)21/h5-6,8,18-19H,1-4,7,14H2,(H,15,17)
InChIKeyVALWCFCWVYQSDH-UHFFFAOYSA-N
MW295.10 g/mol
LogP-0.27
Rot. Bonds8

About [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid

[4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid (PubChem CID 22178836) has the molecular formula C12H18BN3O5 and a molecular weight of 295.10 g/mol. Its IUPAC name is [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid.

Molecular Properties

Compound Name[4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid
PubChem CID22178836
Molecular FormulaC12H18BN3O5
Molecular Weight295.10 g/mol
Exact Mass295.13
IUPAC Name[4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid
SMILESNCCCCCC(=O)Nc1ccc(B(O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BN3O5/c14-7-3-1-2-4-12(17)15-10-6-5-9(13(18)19)8-11(10)16(20)21/h5-6,8,18-19H,1-4,7,14H2,(H,15,17)
InChIKeyVALWCFCWVYQSDH-UHFFFAOYSA-N
XLogP-0.27
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379
6-amino-N-(4-cyano-2-nitrophenyl)hexanamide
CID 78965691
5-amino-N-(2-hydroxy-4-nitrophenyl)pentanamide
CID 107744274
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
7-amino-N-(5-chloro-2-methyl-4-nitrophenyl)heptanamide
CID 104668158
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535
5-bromo-N-(4-hydroxy-2-nitrophenyl)pentanamide
CID 107908520
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
5-amino-N-(2-fluoro-6-nitrophenyl)pentanamide
CID 81310195
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091

Frequently Asked Questions

What is the IUPAC name of [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid?
The IUPAC name of [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid (CID 22178836) is [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid.
What is the SMILES notation for [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid?
The canonical SMILES for [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid is NCCCCCC(=O)Nc1ccc(B(O)O)cc1[N+](=O)[O-].
What is the InChIKey of [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid?
The InChIKey is VALWCFCWVYQSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O5/c14-7-3-1-2-4-12(17)15-10-6-5-9(13(18)19)8-11(10)16(20)21/h5-6,8,18-19H,1-4,7,14H2,(H,15,17).
What are the key properties of [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid?
[4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid has a molecular weight of 295.10 g/mol, XLogP of -0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-aminohexanoylamino)-3-nitrophenyl]boronic acid is sourced from PubChem (CID 22178836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).