2-(2-isocyanophenyl)acetic acid

C9H7NO2 — CID 53443625

IUPAC2-(2-isocyanophenyl)acetic acid
SMILES[C-]#[N+]c1ccccc1CC(=O)O
InChIInChI=1S/C9H7NO2/c1-10-8-5-3-2-4-7(8)6-9(11)12/h2-5H,6H2,(H,11,12)
InChIKeyADCWMGBNWHUNRX-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.86
Rot. Bonds2

About 2-(2-isocyanophenyl)acetic acid

2-(2-isocyanophenyl)acetic acid (PubChem CID 53443625) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(2-isocyanophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-isocyanophenyl)acetic acid
PubChem CID53443625
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-(2-isocyanophenyl)acetic acid
SMILES[C-]#[N+]c1ccccc1CC(=O)O
InChIInChI=1S/C9H7NO2/c1-10-8-5-3-2-4-7(8)6-9(11)12/h2-5H,6H2,(H,11,12)
InChIKeyADCWMGBNWHUNRX-UHFFFAOYSA-N
XLogP1.86
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 172781001
CID 172781001
CID 172781038
CID 172781038
azane;bis(2-(2-hydroxyphenyl)acetic acid)
CID 70465939
2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
2-[2-(2-amino-2-oxoethyl)phenyl]acetic acid
CID 91115166
2-(2-methylphenyl)acetic acid
CID 67440217
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
1-isocyano-2-[2-(4-isocyanophenyl)ethyl]benzene
CID 162671214
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanophenyl)acetic acid?
The IUPAC name of 2-(2-isocyanophenyl)acetic acid (CID 53443625) is 2-(2-isocyanophenyl)acetic acid.
What is the SMILES notation for 2-(2-isocyanophenyl)acetic acid?
The canonical SMILES for 2-(2-isocyanophenyl)acetic acid is [C-]#[N+]c1ccccc1CC(=O)O.
What is the InChIKey of 2-(2-isocyanophenyl)acetic acid?
The InChIKey is ADCWMGBNWHUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-10-8-5-3-2-4-7(8)6-9(11)12/h2-5H,6H2,(H,11,12).
What are the key properties of 2-(2-isocyanophenyl)acetic acid?
2-(2-isocyanophenyl)acetic acid has a molecular weight of 161.16 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanophenyl)acetic acid is sourced from PubChem (CID 53443625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).