2-(5-nitro-2-oxochromen-6-yl)ethyl acetate

C13H11NO6 — CID 59776424

IUPAC2-(5-nitro-2-oxochromen-6-yl)ethyl acetate
SMILESCC(=O)OCCc1ccc2oc(=O)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO6/c1-8(15)19-7-6-9-2-4-11-10(13(9)14(17)18)3-5-12(16)20-11/h2-5H,6-7H2,1H3
InChIKeyQORSLSAYLBJDJT-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.81
Rot. Bonds4

About 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate

2-(5-nitro-2-oxochromen-6-yl)ethyl acetate (PubChem CID 59776424) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-nitro-2-oxochromen-6-yl)ethyl acetate
PubChem CID59776424
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2-(5-nitro-2-oxochromen-6-yl)ethyl acetate
SMILESCC(=O)OCCc1ccc2oc(=O)ccc2c1[N+](=O)[O-]
InChIInChI=1S/C13H11NO6/c1-8(15)19-7-6-9-2-4-11-10(13(9)14(17)18)3-5-12(16)20-11/h2-5H,6-7H2,1H3
InChIKeyQORSLSAYLBJDJT-UHFFFAOYSA-N
XLogP1.81
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
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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Related Compounds

6-(2-hydroxyethyl)-5-nitrochromen-2-one
CID 59776451
2-(5-nitrothiophen-2-yl)ethyl acetate
CID 59544213
ethane;2-(5-nitrothiophen-2-yl)ethyl acetate
CID 143802104
ethyl 3-nitro-1-benzofuran-2-carboxylate
CID 154251885
(2-oxochromen-5-yl) acetate
CID 12853206
(7-methyl-2-oxochromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 3692871
2-naphthalen-1-ylethyl acetate
CID 592920
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
2-[5-(2-acetyloxyethyl)thiophen-2-yl]ethyl acetate
CID 175462165
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
(5-acetyloxy-2-oxochromen-7-yl) acetate
CID 850911
ethyl 5-bromo-4-nitro-1-benzofuran-2-carboxylate
CID 134125489

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate?
The IUPAC name of 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate (CID 59776424) is 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate.
What is the SMILES notation for 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate?
The canonical SMILES for 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate is CC(=O)OCCc1ccc2oc(=O)ccc2c1[N+](=O)[O-].
What is the InChIKey of 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate?
The InChIKey is QORSLSAYLBJDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-8(15)19-7-6-9-2-4-11-10(13(9)14(17)18)3-5-12(16)20-11/h2-5H,6-7H2,1H3.
What are the key properties of 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate?
2-(5-nitro-2-oxochromen-6-yl)ethyl acetate has a molecular weight of 277.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-oxochromen-6-yl)ethyl acetate is sourced from PubChem (CID 59776424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).