[2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid

C13H21B2N3O6 — CID 10268690

IUPAC[2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid
SMILESNNC(=O)CCCCCNC(=O)c1ccc(B(O)O)c(B(O)O)c1
InChIInChI=1S/C13H21B2N3O6/c16-18-12(19)4-2-1-3-7-17-13(20)9-5-6-10(14(21)22)11(8-9)15(23)24/h5-6,8,21-24H,1-4,7,16H2,(H,17,20)(H,18,19)
InChIKeyWREMJCKXXSPQKX-UHFFFAOYSA-N
MW336.95 g/mol
LogP-3.67
Rot. Bonds9

About [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid

[2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid (PubChem CID 10268690) has the molecular formula C13H21B2N3O6 and a molecular weight of 336.95 g/mol. Its IUPAC name is [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid
PubChem CID10268690
Molecular FormulaC13H21B2N3O6
Molecular Weight336.95 g/mol
Exact Mass337.16
IUPAC Name[2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid
SMILESNNC(=O)CCCCCNC(=O)c1ccc(B(O)O)c(B(O)O)c1
InChIInChI=1S/C13H21B2N3O6/c16-18-12(19)4-2-1-3-7-17-13(20)9-5-6-10(14(21)22)11(8-9)15(23)24/h5-6,8,21-24H,1-4,7,16H2,(H,17,20)(H,18,19)
InChIKeyWREMJCKXXSPQKX-UHFFFAOYSA-N
XLogP-3.67
TPSA165.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.95
LogP ≤ 5-3.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-hydrazinyl-6-oxohexyl)benzamide
CID 5226635
N-(4-hydrazinyl-4-oxobutyl)benzamide
CID 4736868
4-acetyl-N-(6-oxoheptyl)benzamide
CID 59029593
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
4-amino-N-(5-amino-5-oxopentyl)-3-methylbenzamide
CID 106233185
3,4-diamino-N-dodecylbenzamide
CID 22411166
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(methylamino)benzamide
CID 122548362
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326

Frequently Asked Questions

What is the IUPAC name of [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid?
The IUPAC name of [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid (CID 10268690) is [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid?
The canonical SMILES for [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid is NNC(=O)CCCCCNC(=O)c1ccc(B(O)O)c(B(O)O)c1.
What is the InChIKey of [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid?
The InChIKey is WREMJCKXXSPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21B2N3O6/c16-18-12(19)4-2-1-3-7-17-13(20)9-5-6-10(14(21)22)11(8-9)15(23)24/h5-6,8,21-24H,1-4,7,16H2,(H,17,20)(H,18,19).
What are the key properties of [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid?
[2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid has a molecular weight of 336.95 g/mol, XLogP of -3.67, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-borono-4-[(6-hydrazinyl-6-oxohexyl)carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 10268690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).