3-formylbenzoic acid;methanol

C9H10O4 — CID 142242456

IUPAC3-formylbenzoic acid;methanol
SMILESCO.O=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O3.CH4O/c9-5-6-2-1-3-7(4-6)8(10)11;1-2/h1-5H,(H,10,11);2H,1H3
InChIKeyJDCWEEAVPVPQAR-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.81
Rot. Bonds2

About 3-formylbenzoic acid;methanol

3-formylbenzoic acid;methanol (PubChem CID 142242456) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-formylbenzoic acid;methanol.

Molecular Properties

Compound Name3-formylbenzoic acid;methanol
PubChem CID142242456
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name3-formylbenzoic acid;methanol
SMILESCO.O=Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H6O3.CH4O/c9-5-6-2-1-3-7(4-6)8(10)11;1-2/h1-5H,(H,10,11);2H,1H3
InChIKeyJDCWEEAVPVPQAR-UHFFFAOYSA-N
XLogP0.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-formylbenzoyl iodide
CID 88830571
4-[(3-formylbenzoyl)amino]benzoic acid
CID 90105755
3-[(4-formylphenyl)carbamoyl]benzoic acid;methanol
CID 143557011
3-[1-(3-formylphenyl)ethenyl]benzaldehyde
CID 86226785
3-formylbenzoic acid;3-methoxy-1H-pyridazin-4-one
CID 159358599
3-(2-bromoethenyl)benzoic acid
CID 151248021
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
3-(2-methoxyethenyl)benzoic acid
CID 70467435
lithium;3-(difluoromethyl)benzoic acid;methyl 3-(difluoromethyl)benzoate;methyl 3-formylbenzoate;hydroxide
CID 158449312
benzoic acid;3-nitrobenzaldehyde
CID 174639246
3-[2-(dimethylamino)acetyl]benzaldehyde
CID 55272304

Frequently Asked Questions

What is the IUPAC name of 3-formylbenzoic acid;methanol?
The IUPAC name of 3-formylbenzoic acid;methanol (CID 142242456) is 3-formylbenzoic acid;methanol.
What is the SMILES notation for 3-formylbenzoic acid;methanol?
The canonical SMILES for 3-formylbenzoic acid;methanol is CO.O=Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-formylbenzoic acid;methanol?
The InChIKey is JDCWEEAVPVPQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3.CH4O/c9-5-6-2-1-3-7(4-6)8(10)11;1-2/h1-5H,(H,10,11);2H,1H3.
What are the key properties of 3-formylbenzoic acid;methanol?
3-formylbenzoic acid;methanol has a molecular weight of 182.17 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formylbenzoic acid;methanol is sourced from PubChem (CID 142242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).