4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid

C12H18BN3O5 — CID 140862557

IUPAC4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid
SMILESCB(O)NCCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BN3O5/c1-13(19)15-7-3-2-6-14-10-5-4-9(12(17)18)8-11(10)16(20)21/h4-5,8,14-15,19H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyGZRAIHHAMCRUCO-UHFFFAOYSA-N
MW295.10 g/mol
LogP1.18
Rot. Bonds9

About 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid

4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid (PubChem CID 140862557) has the molecular formula C12H18BN3O5 and a molecular weight of 295.10 g/mol. Its IUPAC name is 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid
PubChem CID140862557
Molecular FormulaC12H18BN3O5
Molecular Weight295.10 g/mol
Exact Mass295.13
IUPAC Name4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid
SMILESCB(O)NCCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BN3O5/c1-13(19)15-7-3-2-6-14-10-5-4-9(12(17)18)8-11(10)16(20)21/h4-5,8,14-15,19H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyGZRAIHHAMCRUCO-UHFFFAOYSA-N
XLogP1.18
TPSA124.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 51.18
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

4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid?
The IUPAC name of 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid (CID 140862557) is 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid is CB(O)NCCCCNc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid?
The InChIKey is GZRAIHHAMCRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BN3O5/c1-13(19)15-7-3-2-6-14-10-5-4-9(12(17)18)8-11(10)16(20)21/h4-5,8,14-15,19H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid?
4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid has a molecular weight of 295.10 g/mol, XLogP of 1.18, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 140862557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).