3-[2-(2-nitroanilino)acetyl]chromen-2-one

C17H12N2O5 — CID 4625823

IUPAC3-[2-(2-nitroanilino)acetyl]chromen-2-one
SMILESO=C(CNc1ccccc1[N+](=O)[O-])c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12N2O5/c20-15(10-18-13-6-2-3-7-14(13)19(22)23)12-9-11-5-1-4-8-16(11)24-17(12)21/h1-9,18H,10H2
InChIKeyVFPVZNKDJSOGQM-UHFFFAOYSA-N
MW324.29 g/mol
LogP3.00
Rot. Bonds5

About 3-[2-(2-nitroanilino)acetyl]chromen-2-one

3-[2-(2-nitroanilino)acetyl]chromen-2-one (PubChem CID 4625823) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3-[2-(2-nitroanilino)acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(2-nitroanilino)acetyl]chromen-2-one
PubChem CID4625823
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name3-[2-(2-nitroanilino)acetyl]chromen-2-one
SMILESO=C(CNc1ccccc1[N+](=O)[O-])c1cc2ccccc2oc1=O
InChIInChI=1S/C17H12N2O5/c20-15(10-18-13-6-2-3-7-14(13)19(22)23)12-9-11-5-1-4-8-16(11)24-17(12)21/h1-9,18H,10H2
InChIKeyVFPVZNKDJSOGQM-UHFFFAOYSA-N
XLogP3.00
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 3-[2-(2-nitroanilino)acetyl]chromen-2-one?
The IUPAC name of 3-[2-(2-nitroanilino)acetyl]chromen-2-one (CID 4625823) is 3-[2-(2-nitroanilino)acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(2-nitroanilino)acetyl]chromen-2-one?
The canonical SMILES for 3-[2-(2-nitroanilino)acetyl]chromen-2-one is O=C(CNc1ccccc1[N+](=O)[O-])c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(2-nitroanilino)acetyl]chromen-2-one?
The InChIKey is VFPVZNKDJSOGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-15(10-18-13-6-2-3-7-14(13)19(22)23)12-9-11-5-1-4-8-16(11)24-17(12)21/h1-9,18H,10H2.
What are the key properties of 3-[2-(2-nitroanilino)acetyl]chromen-2-one?
3-[2-(2-nitroanilino)acetyl]chromen-2-one has a molecular weight of 324.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-nitroanilino)acetyl]chromen-2-one is sourced from PubChem (CID 4625823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).