3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide

C25H19N3O5 — CID 174783251

IUPAC3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide
SMILESO=C(NC1CCCc2c1ccc1c2ccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O5/c29-25(16-12-17(27(30)31)14-18(13-16)28(32)33)26-24-7-3-6-20-22-9-8-15-4-1-2-5-19(15)21(22)10-11-23(20)24/h1-2,4-5,8-14,24H,3,6-7H2,(H,26,29)
InChIKeySHZVFRDESKAAEH-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.62
Rot. Bonds4

About 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide

3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide (PubChem CID 174783251) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide
PubChem CID174783251
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide
SMILESO=C(NC1CCCc2c1ccc1c2ccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O5/c29-25(16-12-17(27(30)31)14-18(13-16)28(32)33)26-24-7-3-6-20-22-9-8-15-4-1-2-5-19(15)21(22)10-11-23(20)24/h1-2,4-5,8-14,24H,3,6-7H2,(H,26,29)
InChIKeySHZVFRDESKAAEH-UHFFFAOYSA-N
XLogP5.62
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide?
The IUPAC name of 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide (CID 174783251) is 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide is O=C(NC1CCCc2c1ccc1c2ccc2ccccc21)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide?
The InChIKey is SHZVFRDESKAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c29-25(16-12-17(27(30)31)14-18(13-16)28(32)33)26-24-7-3-6-20-22-9-8-15-4-1-2-5-19(15)21(22)10-11-23(20)24/h1-2,4-5,8-14,24H,3,6-7H2,(H,26,29).
What are the key properties of 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide?
3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide has a molecular weight of 441.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(1,2,3,4-tetrahydrochrysen-1-yl)benzamide is sourced from PubChem (CID 174783251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).