N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide

C19H15ClN2O6 — CID 10453759

IUPACN-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide
SMILESCCCOc1oc(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1Cl
InChIInChI=1S/C19H15ClN2O6/c1-2-8-27-19-16(20)14-7-6-12(10-15(14)18(24)28-19)21-17(23)11-4-3-5-13(9-11)22(25)26/h3-7,9-10H,2,8H2,1H3,(H,21,23)
InChIKeyZRIZXNBWNGNJPQ-UHFFFAOYSA-N
MW402.79 g/mol
LogP4.40
Rot. Bonds6

About N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide

N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide (PubChem CID 10453759) has the molecular formula C19H15ClN2O6 and a molecular weight of 402.79 g/mol. Its IUPAC name is N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide
PubChem CID10453759
Molecular FormulaC19H15ClN2O6
Molecular Weight402.79 g/mol
Exact Mass402.06
IUPAC NameN-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide
SMILESCCCOc1oc(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1Cl
InChIInChI=1S/C19H15ClN2O6/c1-2-8-27-19-16(20)14-7-6-12(10-15(14)18(24)28-19)21-17(23)11-4-3-5-13(9-11)22(25)26/h3-7,9-10H,2,8H2,1H3,(H,21,23)
InChIKeyZRIZXNBWNGNJPQ-UHFFFAOYSA-N
XLogP4.40
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide?
The IUPAC name of N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide (CID 10453759) is N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide?
The canonical SMILES for N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide is CCCOc1oc(=O)c2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1Cl.
What is the InChIKey of N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide?
The InChIKey is ZRIZXNBWNGNJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O6/c1-2-8-27-19-16(20)14-7-6-12(10-15(14)18(24)28-19)21-17(23)11-4-3-5-13(9-11)22(25)26/h3-7,9-10H,2,8H2,1H3,(H,21,23).
What are the key properties of N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide?
N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide has a molecular weight of 402.79 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-oxo-3-propoxyisochromen-7-yl)-3-nitrobenzamide is sourced from PubChem (CID 10453759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).