3-acetyl-6-nitrochromen-2-one

C11H7NO5 — CID 540544

IUPAC3-acetyl-6-nitrochromen-2-one
SMILESCC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C11H7NO5/c1-6(13)9-5-7-4-8(12(15)16)2-3-10(7)17-11(9)14/h2-5H,1H3
InChIKeyGRICKQQNBMVHCM-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.90
Rot. Bonds2

About 3-acetyl-6-nitrochromen-2-one

3-acetyl-6-nitrochromen-2-one (PubChem CID 540544) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is 3-acetyl-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-acetyl-6-nitrochromen-2-one
PubChem CID540544
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name3-acetyl-6-nitrochromen-2-one
SMILESCC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIInChI=1S/C11H7NO5/c1-6(13)9-5-7-4-8(12(15)16)2-3-10(7)17-11(9)14/h2-5H,1H3
InChIKeyGRICKQQNBMVHCM-UHFFFAOYSA-N
XLogP1.90
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

6-Amino-1,2-benzopyrone
CID 46153
2-nitro-6H-dibenzo(b,d)pyran-6-one
CID 96137
4-Nitrophenyl phenylacetate
CID 532302
2-Acetoxy-5-nitrobenzyl chloride
CID 21619272
7-Methyl-6-nitro-2H-chromen-2-one
CID 264120
6-Nitro-2-benzopyrone
CID 75944
6-Nitroso-1,2-benzopyrone
CID 1871
6-Nitro-2-(3-nitrophenyl)-4H-1-benzopyran-4-one
CID 127714
2-(3-Nitrophenyl)-4h-chromen-4-one
CID 252248
6-Nitro-2-phenylchromen-4-one
CID 15731470
6-(Hydroxy(oxido)amino)-2-oxo-2H-chromene-3-carboxylic acid
CID 252679
2-Butoxy-5-nitrobenzoic acid
CID 2992256

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-nitrochromen-2-one?
The IUPAC name of 3-acetyl-6-nitrochromen-2-one (CID 540544) is 3-acetyl-6-nitrochromen-2-one.
What is the SMILES notation for 3-acetyl-6-nitrochromen-2-one?
The canonical SMILES for 3-acetyl-6-nitrochromen-2-one is CC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O.
What is the InChIKey of 3-acetyl-6-nitrochromen-2-one?
The InChIKey is GRICKQQNBMVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c1-6(13)9-5-7-4-8(12(15)16)2-3-10(7)17-11(9)14/h2-5H,1H3.
What are the key properties of 3-acetyl-6-nitrochromen-2-one?
3-acetyl-6-nitrochromen-2-one has a molecular weight of 233.18 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-nitrochromen-2-one is sourced from PubChem (CID 540544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).