4-borono-2-chloro-3-methoxybenzoic acid

C8H8BClO5 — CID 164895651

IUPAC4-borono-2-chloro-3-methoxybenzoic acid
SMILESCOc1c(B(O)O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C8H8BClO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3,13-14H,1H3,(H,11,12)
InChIKeyOIZLKIBVCJXZMH-UHFFFAOYSA-N
MW230.41 g/mol
LogP-0.27
Rot. Bonds3

About 4-borono-2-chloro-3-methoxybenzoic acid

4-borono-2-chloro-3-methoxybenzoic acid (PubChem CID 164895651) has the molecular formula C8H8BClO5 and a molecular weight of 230.41 g/mol. Its IUPAC name is 4-borono-2-chloro-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-borono-2-chloro-3-methoxybenzoic acid
PubChem CID164895651
Molecular FormulaC8H8BClO5
Molecular Weight230.41 g/mol
Exact Mass230.02
IUPAC Name4-borono-2-chloro-3-methoxybenzoic acid
SMILESCOc1c(B(O)O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C8H8BClO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3,13-14H,1H3,(H,11,12)
InChIKeyOIZLKIBVCJXZMH-UHFFFAOYSA-N
XLogP-0.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.41
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-methoxyterephthalic acid
CID 126601706
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 164895654
3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
4-chloro-5-methoxy-6-methylpyridine-3-carboxylic acid
CID 22937797
2-amino-3-methoxyterephthalic acid
CID 132516468
5-chloro-3-(dimethylamino)-2-methoxybenzoic acid
CID 10728138
2-cyano-3-methoxy-4-methylbenzoic acid
CID 67048241
4-butyl-3-chloro-2-methoxybenzoic acid
CID 54291351
3-tert-butylperoxy-2,4-dichlorobenzoic acid
CID 88604863
1-(4-amino-2-chloro-3-methoxyphenyl)ethanone
CID 171022302

Frequently Asked Questions

What is the IUPAC name of 4-borono-2-chloro-3-methoxybenzoic acid?
The IUPAC name of 4-borono-2-chloro-3-methoxybenzoic acid (CID 164895651) is 4-borono-2-chloro-3-methoxybenzoic acid.
What is the SMILES notation for 4-borono-2-chloro-3-methoxybenzoic acid?
The canonical SMILES for 4-borono-2-chloro-3-methoxybenzoic acid is COc1c(B(O)O)ccc(C(=O)O)c1Cl.
What is the InChIKey of 4-borono-2-chloro-3-methoxybenzoic acid?
The InChIKey is OIZLKIBVCJXZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BClO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3,13-14H,1H3,(H,11,12).
What are the key properties of 4-borono-2-chloro-3-methoxybenzoic acid?
4-borono-2-chloro-3-methoxybenzoic acid has a molecular weight of 230.41 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-borono-2-chloro-3-methoxybenzoic acid is sourced from PubChem (CID 164895651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).