2-(4-isocyanoanilino)acetic acid

C9H8N2O2 — CID 59288116

IUPAC2-(4-isocyanoanilino)acetic acid
SMILES[C-]#[N+]c1ccc(NCC(=O)O)cc1
InChIInChI=1S/C9H8N2O2/c1-10-7-2-4-8(5-3-7)11-6-9(12)13/h2-5,11H,6H2,(H,12,13)
InChIKeyXETSKILVWZGYIS-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.73
Rot. Bonds3

About 2-(4-isocyanoanilino)acetic acid

2-(4-isocyanoanilino)acetic acid (PubChem CID 59288116) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-(4-isocyanoanilino)acetic acid.

Molecular Properties

Compound Name2-(4-isocyanoanilino)acetic acid
PubChem CID59288116
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name2-(4-isocyanoanilino)acetic acid
SMILES[C-]#[N+]c1ccc(NCC(=O)O)cc1
InChIInChI=1S/C9H8N2O2/c1-10-7-2-4-8(5-3-7)11-6-9(12)13/h2-5,11H,6H2,(H,12,13)
InChIKeyXETSKILVWZGYIS-UHFFFAOYSA-N
XLogP1.73
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromoanilino)acetic acid
CID 6917281
azane;2-(4-hydroxyanilino)acetic acid
CID 70465187
2-anilinoacetic acid;hydrazine
CID 67393863
2-(4-formylanilino)acetic acid
CID 21163243
potassium;sodium;2-anilinoacetic acid;hydride
CID 174390322
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
2-(4-ethynylanilino)acetic acid
CID 165458363
2-anilinoacetic acid;formic acid
CID 174518720
2-(4-propoxyanilino)acetic acid
CID 15310375
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
2-[4-(dimethylcarbamoyl)anilino]acetic acid
CID 58044865

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanoanilino)acetic acid?
The IUPAC name of 2-(4-isocyanoanilino)acetic acid (CID 59288116) is 2-(4-isocyanoanilino)acetic acid.
What is the SMILES notation for 2-(4-isocyanoanilino)acetic acid?
The canonical SMILES for 2-(4-isocyanoanilino)acetic acid is [C-]#[N+]c1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-isocyanoanilino)acetic acid?
The InChIKey is XETSKILVWZGYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-10-7-2-4-8(5-3-7)11-6-9(12)13/h2-5,11H,6H2,(H,12,13).
What are the key properties of 2-(4-isocyanoanilino)acetic acid?
2-(4-isocyanoanilino)acetic acid has a molecular weight of 176.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanoanilino)acetic acid is sourced from PubChem (CID 59288116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).