2-(3-nitro-2-phenylpropyl)chromen-4-one

C18H15NO4 — CID 135022880

IUPAC2-(3-nitro-2-phenylpropyl)chromen-4-one
SMILESO=c1cc(CC(C[N+](=O)[O-])c2ccccc2)oc2ccccc12
InChIInChI=1S/C18H15NO4/c20-17-11-15(23-18-9-5-4-8-16(17)18)10-14(12-19(21)22)13-6-2-1-3-7-13/h1-9,11,14H,10,12H2
InChIKeyXJXXDVNEILXNLV-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.40
Rot. Bonds5

About 2-(3-nitro-2-phenylpropyl)chromen-4-one

2-(3-nitro-2-phenylpropyl)chromen-4-one (PubChem CID 135022880) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(3-nitro-2-phenylpropyl)chromen-4-one.

Molecular Properties

Compound Name2-(3-nitro-2-phenylpropyl)chromen-4-one
PubChem CID135022880
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name2-(3-nitro-2-phenylpropyl)chromen-4-one
SMILESO=c1cc(CC(C[N+](=O)[O-])c2ccccc2)oc2ccccc12
InChIInChI=1S/C18H15NO4/c20-17-11-15(23-18-9-5-4-8-16(17)18)10-14(12-19(21)22)13-6-2-1-3-7-13/h1-9,11,14H,10,12H2
InChIKeyXJXXDVNEILXNLV-UHFFFAOYSA-N
XLogP3.40
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-2-phenylpropyl)chromen-4-one?
The IUPAC name of 2-(3-nitro-2-phenylpropyl)chromen-4-one (CID 135022880) is 2-(3-nitro-2-phenylpropyl)chromen-4-one.
What is the SMILES notation for 2-(3-nitro-2-phenylpropyl)chromen-4-one?
The canonical SMILES for 2-(3-nitro-2-phenylpropyl)chromen-4-one is O=c1cc(CC(C[N+](=O)[O-])c2ccccc2)oc2ccccc12.
What is the InChIKey of 2-(3-nitro-2-phenylpropyl)chromen-4-one?
The InChIKey is XJXXDVNEILXNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c20-17-11-15(23-18-9-5-4-8-16(17)18)10-14(12-19(21)22)13-6-2-1-3-7-13/h1-9,11,14H,10,12H2.
What are the key properties of 2-(3-nitro-2-phenylpropyl)chromen-4-one?
2-(3-nitro-2-phenylpropyl)chromen-4-one has a molecular weight of 309.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-2-phenylpropyl)chromen-4-one is sourced from PubChem (CID 135022880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).