2-nitro-7-phenylmethoxy-10H-acridin-9-one

C20H14N2O4 — CID 66572851

IUPAC2-nitro-7-phenylmethoxy-10H-acridin-9-one
SMILESO=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14N2O4/c23-20-16-10-14(22(24)25)6-8-18(16)21-19-9-7-15(11-17(19)20)26-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23)
InChIKeyLBASFVDZEVLDQP-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.17
Rot. Bonds4

About 2-nitro-7-phenylmethoxy-10H-acridin-9-one

2-nitro-7-phenylmethoxy-10H-acridin-9-one (PubChem CID 66572851) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-nitro-7-phenylmethoxy-10H-acridin-9-one.

Molecular Properties

Compound Name2-nitro-7-phenylmethoxy-10H-acridin-9-one
PubChem CID66572851
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name2-nitro-7-phenylmethoxy-10H-acridin-9-one
SMILESO=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C20H14N2O4/c23-20-16-10-14(22(24)25)6-8-18(16)21-19-9-7-15(11-17(19)20)26-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23)
InChIKeyLBASFVDZEVLDQP-UHFFFAOYSA-N
XLogP4.17
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.17
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-7-phenylmethoxy-10H-acridin-9-one?
The IUPAC name of 2-nitro-7-phenylmethoxy-10H-acridin-9-one (CID 66572851) is 2-nitro-7-phenylmethoxy-10H-acridin-9-one.
What is the SMILES notation for 2-nitro-7-phenylmethoxy-10H-acridin-9-one?
The canonical SMILES for 2-nitro-7-phenylmethoxy-10H-acridin-9-one is O=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-nitro-7-phenylmethoxy-10H-acridin-9-one?
The InChIKey is LBASFVDZEVLDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c23-20-16-10-14(22(24)25)6-8-18(16)21-19-9-7-15(11-17(19)20)26-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23).
What are the key properties of 2-nitro-7-phenylmethoxy-10H-acridin-9-one?
2-nitro-7-phenylmethoxy-10H-acridin-9-one has a molecular weight of 346.34 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-phenylmethoxy-10H-acridin-9-one is sourced from PubChem (CID 66572851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).