acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one

C23H21FeN3O9 — CID 159499547

IUPACacetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one
SMILESCC(=O)O.[C-]#[N+]c1ccc(OCC(=O)OCC)c([N+](=O)[O-])c1.[C-]#[N+]c1ccc2c(c1)CC(=O)CO2.[Fe]
InChIInChI=1S/C11H10N2O5.C10H7NO2.C2H4O2.Fe/c1-3-17-11(14)7-18-10-5-4-8(12-2)6-9(10)13(15)16;1-11-8-2-3-10-7(4-8)5-9(12)6-13-10;1-2(3)4;/h4-6H,3,7H2,1H3;2-4H,5-6H2;1H3,(H,3,4);
InChIKeyPROBWRVPUHSQKV-UHFFFAOYSA-N
MW539.28 g/mol
LogP3.92
Rot. Bonds5

About acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one

acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one (PubChem CID 159499547) has the molecular formula C23H21FeN3O9 and a molecular weight of 539.28 g/mol. Its IUPAC name is acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one.

Molecular Properties

Compound Nameacetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one
PubChem CID159499547
Molecular FormulaC23H21FeN3O9
Molecular Weight539.28 g/mol
Exact Mass539.06
IUPAC Nameacetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one
SMILESCC(=O)O.[C-]#[N+]c1ccc(OCC(=O)OCC)c([N+](=O)[O-])c1.[C-]#[N+]c1ccc2c(c1)CC(=O)CO2.[Fe]
InChIInChI=1S/C11H10N2O5.C10H7NO2.C2H4O2.Fe/c1-3-17-11(14)7-18-10-5-4-8(12-2)6-9(10)13(15)16;1-11-8-2-3-10-7(4-8)5-9(12)6-13-10;1-2(3)4;/h4-6H,3,7H2,1H3;2-4H,5-6H2;1H3,(H,3,4);
InChIKeyPROBWRVPUHSQKV-UHFFFAOYSA-N
XLogP3.92
TPSA150.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate
CID 70051068
ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate
CID 144704695
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 5252540
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 35460918

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one?
The IUPAC name of acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one (CID 159499547) is acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one.
What is the SMILES notation for acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one?
The canonical SMILES for acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one is CC(=O)O.[C-]#[N+]c1ccc(OCC(=O)OCC)c([N+](=O)[O-])c1.[C-]#[N+]c1ccc2c(c1)CC(=O)CO2.[Fe].
What is the InChIKey of acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one?
The InChIKey is PROBWRVPUHSQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5.C10H7NO2.C2H4O2.Fe/c1-3-17-11(14)7-18-10-5-4-8(12-2)6-9(10)13(15)16;1-11-8-2-3-10-7(4-8)5-9(12)6-13-10;1-2(3)4;/h4-6H,3,7H2,1H3;2-4H,5-6H2;1H3,(H,3,4);.
What are the key properties of acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one?
acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one has a molecular weight of 539.28 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one is sourced from PubChem (CID 159499547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).