4-(ethylideneamino)benzoic acid

C9H9NO2 — CID 58717150

IUPAC4-(ethylideneamino)benzoic acid
SMILESC/C=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO2/c1-2-10-8-5-3-7(4-6-8)9(11)12/h2-6H,1H3,(H,11,12)/b10-2+
InChIKeyPWBGNVXFLZSQIT-WTDSWWLTSA-N
MW163.18 g/mol
LogP2.11
Rot. Bonds2

About 4-(ethylideneamino)benzoic acid

4-(ethylideneamino)benzoic acid (PubChem CID 58717150) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 4-(ethylideneamino)benzoic acid.

Molecular Properties

Compound Name4-(ethylideneamino)benzoic acid
PubChem CID58717150
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name4-(ethylideneamino)benzoic acid
SMILESC/C=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO2/c1-2-10-8-5-3-7(4-6-8)9(11)12/h2-6H,1H3,(H,11,12)/b10-2+
InChIKeyPWBGNVXFLZSQIT-WTDSWWLTSA-N
XLogP2.11
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(ethylideneamino)benzoic acid?
The IUPAC name of 4-(ethylideneamino)benzoic acid (CID 58717150) is 4-(ethylideneamino)benzoic acid.
What is the SMILES notation for 4-(ethylideneamino)benzoic acid?
The canonical SMILES for 4-(ethylideneamino)benzoic acid is C/C=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(ethylideneamino)benzoic acid?
The InChIKey is PWBGNVXFLZSQIT-WTDSWWLTSA-N. The full InChI is InChI=1S/C9H9NO2/c1-2-10-8-5-3-7(4-6-8)9(11)12/h2-6H,1H3,(H,11,12)/b10-2+.
What are the key properties of 4-(ethylideneamino)benzoic acid?
4-(ethylideneamino)benzoic acid has a molecular weight of 163.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylideneamino)benzoic acid is sourced from PubChem (CID 58717150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).