(1,3-benzodioxol-5-ylmethylideneamino) benzoate

C15H11NO4 — CID 2818079

IUPAC(1,3-benzodioxol-5-ylmethylideneamino) benzoate
SMILESO=C(ON=Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(12-4-2-1-3-5-12)20-16-9-11-6-7-13-14(8-11)19-10-18-13/h1-9H,10H2
InChIKeyCVSIPIILOKRJOU-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.61
Rot. Bonds3

About (1,3-benzodioxol-5-ylmethylideneamino) benzoate

(1,3-benzodioxol-5-ylmethylideneamino) benzoate (PubChem CID 2818079) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (1,3-benzodioxol-5-ylmethylideneamino) benzoate.

Molecular Properties

Compound Name(1,3-benzodioxol-5-ylmethylideneamino) benzoate
PubChem CID2818079
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(1,3-benzodioxol-5-ylmethylideneamino) benzoate
SMILESO=C(ON=Cc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-15(12-4-2-1-3-5-12)20-16-9-11-6-7-13-14(8-11)19-10-18-13/h1-9H,10H2
InChIKeyCVSIPIILOKRJOU-UHFFFAOYSA-N
XLogP2.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1,3-benzodioxol-5-ylmethylideneamino) 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

(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
CID 2728136
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
[(E)-(4-hydroxyphenyl)methylideneamino] benzoate
CID 135572086
1-(1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 57207956
1-N',2-N'-bis[(E)-1,3-benzodioxol-5-ylmethylideneamino]ethanediimidamide
CID 98572403
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
2-(1,3-benzodioxol-5-ylmethylideneamino)oxy-N-(4-phenylbutan-2-yl)acetamide
CID 4858541
3-benzamido-N-(1,3-benzodioxol-5-ylmethylideneamino)benzamide
CID 71960327
(E)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylmethanimine
CID 10915051
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355
(4-phenylphenyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7926516

Frequently Asked Questions

What is the IUPAC name of (1,3-benzodioxol-5-ylmethylideneamino) benzoate?
The IUPAC name of (1,3-benzodioxol-5-ylmethylideneamino) benzoate (CID 2818079) is (1,3-benzodioxol-5-ylmethylideneamino) benzoate.
What is the SMILES notation for (1,3-benzodioxol-5-ylmethylideneamino) benzoate?
The canonical SMILES for (1,3-benzodioxol-5-ylmethylideneamino) benzoate is O=C(ON=Cc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (1,3-benzodioxol-5-ylmethylideneamino) benzoate?
The InChIKey is CVSIPIILOKRJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-15(12-4-2-1-3-5-12)20-16-9-11-6-7-13-14(8-11)19-10-18-13/h1-9H,10H2.
What are the key properties of (1,3-benzodioxol-5-ylmethylideneamino) benzoate?
(1,3-benzodioxol-5-ylmethylideneamino) benzoate has a molecular weight of 269.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-benzodioxol-5-ylmethylideneamino) benzoate is sourced from PubChem (CID 2818079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).