(propan-2-ylideneamino) benzoate

C10H11NO2 — CID 569855

IUPAC(propan-2-ylideneamino) benzoate
SMILESCC(C)=NOC(=O)c1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyCTIVZNURROIUHT-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.24
Rot. Bonds2

About (propan-2-ylideneamino) benzoate

(propan-2-ylideneamino) benzoate (PubChem CID 569855) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (propan-2-ylideneamino) benzoate.

Molecular Properties

Compound Name(propan-2-ylideneamino) benzoate
PubChem CID569855
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(propan-2-ylideneamino) benzoate
SMILESCC(C)=NOC(=O)c1ccccc1
InChIInChI=1S/C10H11NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyCTIVZNURROIUHT-UHFFFAOYSA-N
XLogP2.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) benzoate?
The IUPAC name of (propan-2-ylideneamino) benzoate (CID 569855) is (propan-2-ylideneamino) benzoate.
What is the SMILES notation for (propan-2-ylideneamino) benzoate?
The canonical SMILES for (propan-2-ylideneamino) benzoate is CC(C)=NOC(=O)c1ccccc1.
What is the InChIKey of (propan-2-ylideneamino) benzoate?
The InChIKey is CTIVZNURROIUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-8(2)11-13-10(12)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of (propan-2-ylideneamino) benzoate?
(propan-2-ylideneamino) benzoate has a molecular weight of 177.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) benzoate is sourced from PubChem (CID 569855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).