4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid

C15H15NO3 — CID 955977

IUPAC4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid
SMILESCc1cc(/C=N/c2ccc(C(=O)O)cc2C)c(C)o1
InChIInChI=1S/C15H15NO3/c1-9-6-12(15(17)18)4-5-14(9)16-8-13-7-10(2)19-11(13)3/h4-8H,1-3H3,(H,17,18)/b16-8+
InChIKeySGGUDLOEXJWCCH-LZYBPNLTSA-N
MW257.29 g/mol
LogP3.65
Rot. Bonds3

About 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid

4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid (PubChem CID 955977) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid
PubChem CID955977
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid
SMILESCc1cc(/C=N/c2ccc(C(=O)O)cc2C)c(C)o1
InChIInChI=1S/C15H15NO3/c1-9-6-12(15(17)18)4-5-14(9)16-8-13-7-10(2)19-11(13)3/h4-8H,1-3H3,(H,17,18)/b16-8+
InChIKeySGGUDLOEXJWCCH-LZYBPNLTSA-N
XLogP3.65
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid (CID 955977) is 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid is Cc1cc(/C=N/c2ccc(C(=O)O)cc2C)c(C)o1.
What is the InChIKey of 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid?
The InChIKey is SGGUDLOEXJWCCH-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H15NO3/c1-9-6-12(15(17)18)4-5-14(9)16-8-13-7-10(2)19-11(13)3/h4-8H,1-3H3,(H,17,18)/b16-8+.
What are the key properties of 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid?
4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid has a molecular weight of 257.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylfuran-3-yl)methylideneamino]-3-methylbenzoic acid is sourced from PubChem (CID 955977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).