4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide

C16H14N2O4 — CID 2125728

IUPAC4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c17-16(19)12-5-7-15(14(9-12)18(20)21)22-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H2,17,19)
InChIKeyDCOOLOKZXSMPAO-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.97
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide

4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide (PubChem CID 2125728) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide
PubChem CID2125728
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O4/c17-16(19)12-5-7-15(14(9-12)18(20)21)22-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H2,17,19)
InChIKeyDCOOLOKZXSMPAO-UHFFFAOYSA-N
XLogP2.97
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,3-dihydro-1H-inden-5-yloxy)-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 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide (CID 2125728) is 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide is NC(=O)c1ccc(Oc2ccc3c(c2)CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide?
The InChIKey is DCOOLOKZXSMPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c17-16(19)12-5-7-15(14(9-12)18(20)21)22-13-6-4-10-2-1-3-11(10)8-13/h4-9H,1-3H2,(H2,17,19).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide?
4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide has a molecular weight of 298.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrobenzamide is sourced from PubChem (CID 2125728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).