2-(4-formylanilino)acetic acid

C9H9NO3 — CID 21163243

IUPAC2-(4-formylanilino)acetic acid
SMILESO=Cc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C9H9NO3/c11-6-7-1-3-8(4-2-7)10-5-9(12)13/h1-4,6,10H,5H2,(H,12,13)
InChIKeyZPTCUHGUXYTJJK-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.00
Rot. Bonds4

About 2-(4-formylanilino)acetic acid

2-(4-formylanilino)acetic acid (PubChem CID 21163243) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-(4-formylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-formylanilino)acetic acid
PubChem CID21163243
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name2-(4-formylanilino)acetic acid
SMILESO=Cc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C9H9NO3/c11-6-7-1-3-8(4-2-7)10-5-9(12)13/h1-4,6,10H,5H2,(H,12,13)
InChIKeyZPTCUHGUXYTJJK-UHFFFAOYSA-N
XLogP1.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.00
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

2-anilinoacetic acid;formic acid
CID 174518720
2-(4-bromoanilino)acetic acid
CID 6917281
azane;2-(4-hydroxyanilino)acetic acid
CID 70465187
2-anilinoacetic acid;hydrazine
CID 67393863
4-(2,2-dihydroxyethylamino)benzaldehyde
CID 141051359
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
potassium;sodium;2-anilinoacetic acid;hydride
CID 174390322
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
2-(4-isocyanoanilino)acetic acid
CID 59288116
2-(4-ethynylanilino)acetic acid
CID 165458363
4-(prop-2-enylamino)benzaldehyde
CID 13020046
methyl 3-(4-formylanilino)propanoate
CID 21163305

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylanilino)acetic acid?
The IUPAC name of 2-(4-formylanilino)acetic acid (CID 21163243) is 2-(4-formylanilino)acetic acid.
What is the SMILES notation for 2-(4-formylanilino)acetic acid?
The canonical SMILES for 2-(4-formylanilino)acetic acid is O=Cc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-formylanilino)acetic acid?
The InChIKey is ZPTCUHGUXYTJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-6-7-1-3-8(4-2-7)10-5-9(12)13/h1-4,6,10H,5H2,(H,12,13).
What are the key properties of 2-(4-formylanilino)acetic acid?
2-(4-formylanilino)acetic acid has a molecular weight of 179.17 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylanilino)acetic acid is sourced from PubChem (CID 21163243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).