2-(8-nitro-4-oxochromen-2-yl)ethyl formate

C12H9NO6 — CID 174439681

IUPAC2-(8-nitro-4-oxochromen-2-yl)ethyl formate
SMILESO=COCCc1cc(=O)c2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C12H9NO6/c14-7-18-5-4-8-6-11(15)9-2-1-3-10(13(16)17)12(9)19-8/h1-3,6-7H,4-5H2
InChIKeyZWXLHBSRVZPCCU-UHFFFAOYSA-N
MW263.20 g/mol
LogP1.42
Rot. Bonds5

About 2-(8-nitro-4-oxochromen-2-yl)ethyl formate

2-(8-nitro-4-oxochromen-2-yl)ethyl formate (PubChem CID 174439681) has the molecular formula C12H9NO6 and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-(8-nitro-4-oxochromen-2-yl)ethyl formate.

Molecular Properties

Compound Name2-(8-nitro-4-oxochromen-2-yl)ethyl formate
PubChem CID174439681
Molecular FormulaC12H9NO6
Molecular Weight263.20 g/mol
Exact Mass263.04
IUPAC Name2-(8-nitro-4-oxochromen-2-yl)ethyl formate
SMILESO=COCCc1cc(=O)c2cccc([N+](=O)[O-])c2o1
InChIInChI=1S/C12H9NO6/c14-7-18-5-4-8-6-11(15)9-2-1-3-10(13(16)17)12(9)19-8/h1-3,6-7H,4-5H2
InChIKeyZWXLHBSRVZPCCU-UHFFFAOYSA-N
XLogP1.42
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-(8-bromo-4-oxochromen-2-yl)ethyl formate
CID 175242847
2-(2,3-dinitrophenyl)ethyl formate
CID 91803762
8-nitro-2-(2H-tetrazol-5-yl)chromen-4-one;hydrochloride
CID 25007818
N-(cyclohexylmethyl)-8-nitro-4-oxochromene-2-carboxamide
CID 86227233
2-(5-chlorofuran-2-yl)ethyl formate
CID 175256705
3-(chloromethyl)-2-methyl-7-nitro-1-benzofuran
CID 70199996
3-methyl-6-nitrodibenzofuran
CID 129136915
8-nitro-4-oxochromene-3-carbaldehyde
CID 15314455
1-bromo-6-nitrodibenzofuran
CID 142427337
2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate
CID 174559594
(8-nitronaphthalen-1-yl)methyl formate
CID 89338889
2-methoxy-8-nitro-4-oxochromene-3-carboxylic acid
CID 68975448

Frequently Asked Questions

What is the IUPAC name of 2-(8-nitro-4-oxochromen-2-yl)ethyl formate?
The IUPAC name of 2-(8-nitro-4-oxochromen-2-yl)ethyl formate (CID 174439681) is 2-(8-nitro-4-oxochromen-2-yl)ethyl formate.
What is the SMILES notation for 2-(8-nitro-4-oxochromen-2-yl)ethyl formate?
The canonical SMILES for 2-(8-nitro-4-oxochromen-2-yl)ethyl formate is O=COCCc1cc(=O)c2cccc([N+](=O)[O-])c2o1.
What is the InChIKey of 2-(8-nitro-4-oxochromen-2-yl)ethyl formate?
The InChIKey is ZWXLHBSRVZPCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c14-7-18-5-4-8-6-11(15)9-2-1-3-10(13(16)17)12(9)19-8/h1-3,6-7H,4-5H2.
What are the key properties of 2-(8-nitro-4-oxochromen-2-yl)ethyl formate?
2-(8-nitro-4-oxochromen-2-yl)ethyl formate has a molecular weight of 263.20 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-nitro-4-oxochromen-2-yl)ethyl formate is sourced from PubChem (CID 174439681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).