N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide

C18H12N4O4 — CID 3702531

IUPACN-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O4/c23-17(11-4-3-5-13(8-11)22(24)25)21-18-19-9-12-10-26-15-7-2-1-6-14(15)16(12)20-18/h1-9H,10H2,(H,19,20,21,23)
InChIKeyUQVRJKYFBSLIDZ-UHFFFAOYSA-N
MW348.32 g/mol
LogP3.20
Rot. Bonds3

About N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide

N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide (PubChem CID 3702531) has the molecular formula C18H12N4O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide
PubChem CID3702531
Molecular FormulaC18H12N4O4
Molecular Weight348.32 g/mol
Exact Mass348.09
IUPAC NameN-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O4/c23-17(11-4-3-5-13(8-11)22(24)25)21-18-19-9-12-10-26-15-7-2-1-6-14(15)16(12)20-18/h1-9H,10H2,(H,19,20,21,23)
InChIKeyUQVRJKYFBSLIDZ-UHFFFAOYSA-N
XLogP3.20
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 53.20
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-(5H-chromeno[4,3-d]pyrimidin-2-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-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide (CID 3702531) is N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide is O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide?
The InChIKey is UQVRJKYFBSLIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4/c23-17(11-4-3-5-13(8-11)22(24)25)21-18-19-9-12-10-26-15-7-2-1-6-14(15)16(12)20-18/h1-9H,10H2,(H,19,20,21,23).
What are the key properties of N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide?
N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide has a molecular weight of 348.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5H-chromeno[4,3-d]pyrimidin-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 3702531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).