(cycloheptylideneamino) benzoate

C14H17NO2 — CID 89381790

IUPAC(cycloheptylideneamino) benzoate
SMILESO=C(ON=C1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(12-8-4-3-5-9-12)17-15-13-10-6-1-2-7-11-13/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyKMKJZBWHAYBXGL-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.55
Rot. Bonds2

About (cycloheptylideneamino) benzoate

(cycloheptylideneamino) benzoate (PubChem CID 89381790) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (cycloheptylideneamino) benzoate.

Molecular Properties

Compound Name(cycloheptylideneamino) benzoate
PubChem CID89381790
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(cycloheptylideneamino) benzoate
SMILESO=C(ON=C1CCCCCC1)c1ccccc1
InChIInChI=1S/C14H17NO2/c16-14(12-8-4-3-5-9-12)17-15-13-10-6-1-2-7-11-13/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyKMKJZBWHAYBXGL-UHFFFAOYSA-N
XLogP3.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.55
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 (cycloheptylideneamino) benzoate?
The IUPAC name of (cycloheptylideneamino) benzoate (CID 89381790) is (cycloheptylideneamino) benzoate.
What is the SMILES notation for (cycloheptylideneamino) benzoate?
The canonical SMILES for (cycloheptylideneamino) benzoate is O=C(ON=C1CCCCCC1)c1ccccc1.
What is the InChIKey of (cycloheptylideneamino) benzoate?
The InChIKey is KMKJZBWHAYBXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(12-8-4-3-5-9-12)17-15-13-10-6-1-2-7-11-13/h3-5,8-9H,1-2,6-7,10-11H2.
What are the key properties of (cycloheptylideneamino) benzoate?
(cycloheptylideneamino) benzoate has a molecular weight of 231.30 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cycloheptylideneamino) benzoate is sourced from PubChem (CID 89381790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).