(pentan-3-ylideneamino) benzoate

C12H15NO2 — CID 57342909

IUPAC(pentan-3-ylideneamino) benzoate
SMILESCCC(CC)=NOC(=O)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-11(4-2)13-15-12(14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyIIINGIJTCHSQKY-UHFFFAOYSA-N
MW205.26 g/mol
LogP3.02
Rot. Bonds4

About (pentan-3-ylideneamino) benzoate

(pentan-3-ylideneamino) benzoate (PubChem CID 57342909) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (pentan-3-ylideneamino) benzoate.

Molecular Properties

Compound Name(pentan-3-ylideneamino) benzoate
PubChem CID57342909
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(pentan-3-ylideneamino) benzoate
SMILESCCC(CC)=NOC(=O)c1ccccc1
InChIInChI=1S/C12H15NO2/c1-3-11(4-2)13-15-12(14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyIIINGIJTCHSQKY-UHFFFAOYSA-N
XLogP3.02
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 53.02
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'}

Analyze (pentan-3-ylideneamino) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl peroxybenzoate
CID 11966
Hydron benzoate
CID 20144841
Ammonium Benzoate
CID 15830
Benzoate
CID 242
2,5-Cyclohexadiene-1,4-dione, 1,4-bis(O-benzoyloxime)
CID 67122
Acetyl benzoyl peroxide
CID 12568
Tetraethylammonium benzoate
CID 85637
4-Phenyl-1H-2,3-benzoxazin-1-one
CID 262685
benzaldehyde O-benzoyloxime
CID 11206881
Poloxin
CID 9613592
1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
Butyl perbenzoate
CID 83282

Frequently Asked Questions

What is the IUPAC name of (pentan-3-ylideneamino) benzoate?
The IUPAC name of (pentan-3-ylideneamino) benzoate (CID 57342909) is (pentan-3-ylideneamino) benzoate.
What is the SMILES notation for (pentan-3-ylideneamino) benzoate?
The canonical SMILES for (pentan-3-ylideneamino) benzoate is CCC(CC)=NOC(=O)c1ccccc1.
What is the InChIKey of (pentan-3-ylideneamino) benzoate?
The InChIKey is IIINGIJTCHSQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-11(4-2)13-15-12(14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of (pentan-3-ylideneamino) benzoate?
(pentan-3-ylideneamino) benzoate has a molecular weight of 205.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (pentan-3-ylideneamino) benzoate is sourced from PubChem (CID 57342909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).