(10-nitroanthracen-9-yl) acetate

C16H11NO4 — CID 177437243

IUPAC(10-nitroanthracen-9-yl) acetate
SMILESCC(=O)Oc1c2ccccc2c([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H11NO4/c1-10(18)21-16-13-8-4-2-6-11(13)15(17(19)20)12-7-3-5-9-14(12)16/h2-9H,1H3
InChIKeyVBLKLOGWFFTIQU-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.83
Rot. Bonds2

About (10-nitroanthracen-9-yl) acetate

(10-nitroanthracen-9-yl) acetate (PubChem CID 177437243) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (10-nitroanthracen-9-yl) acetate.

Molecular Properties

Compound Name(10-nitroanthracen-9-yl) acetate
PubChem CID177437243
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(10-nitroanthracen-9-yl) acetate
SMILESCC(=O)Oc1c2ccccc2c([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H11NO4/c1-10(18)21-16-13-8-4-2-6-11(13)15(17(19)20)12-7-3-5-9-14(12)16/h2-9H,1H3
InChIKeyVBLKLOGWFFTIQU-UHFFFAOYSA-N
XLogP3.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.83
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'}, {'alert_name': 'phenol_ester', '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 (10-nitroanthracen-9-yl) acetate?
The IUPAC name of (10-nitroanthracen-9-yl) acetate (CID 177437243) is (10-nitroanthracen-9-yl) acetate.
What is the SMILES notation for (10-nitroanthracen-9-yl) acetate?
The canonical SMILES for (10-nitroanthracen-9-yl) acetate is CC(=O)Oc1c2ccccc2c([N+](=O)[O-])c2ccccc12.
What is the InChIKey of (10-nitroanthracen-9-yl) acetate?
The InChIKey is VBLKLOGWFFTIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10(18)21-16-13-8-4-2-6-11(13)15(17(19)20)12-7-3-5-9-14(12)16/h2-9H,1H3.
What are the key properties of (10-nitroanthracen-9-yl) acetate?
(10-nitroanthracen-9-yl) acetate has a molecular weight of 281.27 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-nitroanthracen-9-yl) acetate is sourced from PubChem (CID 177437243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).