2-(4-isocyano-2-methylphenyl)acetic acid

C10H9NO2 — CID 168831580

IUPAC2-(4-isocyano-2-methylphenyl)acetic acid
SMILES[C-]#[N+]c1ccc(CC(=O)O)c(C)c1
InChIInChI=1S/C10H9NO2/c1-7-5-9(11-2)4-3-8(7)6-10(12)13/h3-5H,6H2,1H3,(H,12,13)
InChIKeyOIDWUGHDTXXQOW-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.17
Rot. Bonds2

About 2-(4-isocyano-2-methylphenyl)acetic acid

2-(4-isocyano-2-methylphenyl)acetic acid (PubChem CID 168831580) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(4-isocyano-2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-isocyano-2-methylphenyl)acetic acid
PubChem CID168831580
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(4-isocyano-2-methylphenyl)acetic acid
SMILES[C-]#[N+]c1ccc(CC(=O)O)c(C)c1
InChIInChI=1S/C10H9NO2/c1-7-5-9(11-2)4-3-8(7)6-10(12)13/h3-5H,6H2,1H3,(H,12,13)
InChIKeyOIDWUGHDTXXQOW-UHFFFAOYSA-N
XLogP2.17
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-2-methylphenyl)acetic acid?
The IUPAC name of 2-(4-isocyano-2-methylphenyl)acetic acid (CID 168831580) is 2-(4-isocyano-2-methylphenyl)acetic acid.
What is the SMILES notation for 2-(4-isocyano-2-methylphenyl)acetic acid?
The canonical SMILES for 2-(4-isocyano-2-methylphenyl)acetic acid is [C-]#[N+]c1ccc(CC(=O)O)c(C)c1.
What is the InChIKey of 2-(4-isocyano-2-methylphenyl)acetic acid?
The InChIKey is OIDWUGHDTXXQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-5-9(11-2)4-3-8(7)6-10(12)13/h3-5H,6H2,1H3,(H,12,13).
What are the key properties of 2-(4-isocyano-2-methylphenyl)acetic acid?
2-(4-isocyano-2-methylphenyl)acetic acid has a molecular weight of 175.19 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-2-methylphenyl)acetic acid is sourced from PubChem (CID 168831580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).