(3-aminophenyl)boronic acid;butanedioic acid

C10H14BNO6 — CID 158531644

IUPAC(3-aminophenyl)boronic acid;butanedioic acid
SMILESNc1cccc(B(O)O)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C6H8BNO2.C4H6O4/c8-6-3-1-2-5(4-6)7(9)10;5-3(6)1-2-4(7)8/h1-4,9-10H,8H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyHNLFXEBKBXEYRN-UHFFFAOYSA-N
MW255.03 g/mol
LogP-1.12
Rot. Bonds4

About (3-aminophenyl)boronic acid;butanedioic acid

(3-aminophenyl)boronic acid;butanedioic acid (PubChem CID 158531644) has the molecular formula C10H14BNO6 and a molecular weight of 255.03 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;butanedioic acid.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;butanedioic acid
PubChem CID158531644
Molecular FormulaC10H14BNO6
Molecular Weight255.03 g/mol
Exact Mass255.09
IUPAC Name(3-aminophenyl)boronic acid;butanedioic acid
SMILESNc1cccc(B(O)O)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C6H8BNO2.C4H6O4/c8-6-3-1-2-5(4-6)7(9)10;5-3(6)1-2-4(7)8/h1-4,9-10H,8H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyHNLFXEBKBXEYRN-UHFFFAOYSA-N
XLogP-1.12
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-oxobutanoic acid;(3-aminophenyl)boronic acid
CID 86753297
(3-aminophenyl)boronic acid;(3-benzamidophenyl)boronic acid
CID 158171259
2-fluoroacetic acid;3-fluoroaniline
CID 174793290
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
butanoic acid;3-chloroaniline
CID 174579608
3-bromoaniline;butanoic acid
CID 162142534
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
(3-aminophenyl)boronic acid;methyl (2S)-3-(4-bromophenoxy)-2-methylpropanoate
CID 91193222
(4R)-4-amino-5-(3-aminophenyl)pentanoic acid
CID 66644797
7-borononaphthalene-1-carboxylic acid
CID 71291408
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
3-[(E)-2-(3-aminophenyl)-1,2-diphenylethenyl]aniline
CID 101105697

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;butanedioic acid?
The IUPAC name of (3-aminophenyl)boronic acid;butanedioic acid (CID 158531644) is (3-aminophenyl)boronic acid;butanedioic acid.
What is the SMILES notation for (3-aminophenyl)boronic acid;butanedioic acid?
The canonical SMILES for (3-aminophenyl)boronic acid;butanedioic acid is Nc1cccc(B(O)O)c1.O=C(O)CCC(=O)O.
What is the InChIKey of (3-aminophenyl)boronic acid;butanedioic acid?
The InChIKey is HNLFXEBKBXEYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2.C4H6O4/c8-6-3-1-2-5(4-6)7(9)10;5-3(6)1-2-4(7)8/h1-4,9-10H,8H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of (3-aminophenyl)boronic acid;butanedioic acid?
(3-aminophenyl)boronic acid;butanedioic acid has a molecular weight of 255.03 g/mol, XLogP of -1.12, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;butanedioic acid is sourced from PubChem (CID 158531644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).