2-(1-isocyanocyclopropyl)benzoic acid

C11H9NO2 — CID 140726071

IUPAC2-(1-isocyanocyclopropyl)benzoic acid
SMILES[C-]#[N+]C1(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C11H9NO2/c1-12-11(6-7-11)9-5-3-2-4-8(9)10(13)14/h2-5H,6-7H2,(H,13,14)
InChIKeyNLTYZBXFEBUHRR-UHFFFAOYSA-N
MW187.20 g/mol
LogP2.29
Rot. Bonds2

About 2-(1-isocyanocyclopropyl)benzoic acid

2-(1-isocyanocyclopropyl)benzoic acid (PubChem CID 140726071) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(1-isocyanocyclopropyl)benzoic acid.

Molecular Properties

Compound Name2-(1-isocyanocyclopropyl)benzoic acid
PubChem CID140726071
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-(1-isocyanocyclopropyl)benzoic acid
SMILES[C-]#[N+]C1(c2ccccc2C(=O)O)CC1
InChIInChI=1S/C11H9NO2/c1-12-11(6-7-11)9-5-3-2-4-8(9)10(13)14/h2-5H,6-7H2,(H,13,14)
InChIKeyNLTYZBXFEBUHRR-UHFFFAOYSA-N
XLogP2.29
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.29
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-(1-isocyanocyclopropyl)benzoic acid?
The IUPAC name of 2-(1-isocyanocyclopropyl)benzoic acid (CID 140726071) is 2-(1-isocyanocyclopropyl)benzoic acid.
What is the SMILES notation for 2-(1-isocyanocyclopropyl)benzoic acid?
The canonical SMILES for 2-(1-isocyanocyclopropyl)benzoic acid is [C-]#[N+]C1(c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-(1-isocyanocyclopropyl)benzoic acid?
The InChIKey is NLTYZBXFEBUHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-12-11(6-7-11)9-5-3-2-4-8(9)10(13)14/h2-5H,6-7H2,(H,13,14).
What are the key properties of 2-(1-isocyanocyclopropyl)benzoic acid?
2-(1-isocyanocyclopropyl)benzoic acid has a molecular weight of 187.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanocyclopropyl)benzoic acid is sourced from PubChem (CID 140726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).