ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate

C13H12N2O6 — CID 3356668

IUPACethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
SMILESCCOC(=O)CNc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C13H12N2O6/c1-2-20-10(16)7-14-11-8-5-3-4-6-9(8)21-13(17)12(11)15(18)19/h3-6,14H,2,7H2,1H3
InChIKeyAVFRSTAQTFZENX-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate

ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate (PubChem CID 3356668) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
PubChem CID3356668
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Nameethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
SMILESCCOC(=O)CNc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C13H12N2O6/c1-2-20-10(16)7-14-11-8-5-3-4-6-9(8)21-13(17)12(11)15(18)19/h3-6,14H,2,7H2,1H3
InChIKeyAVFRSTAQTFZENX-UHFFFAOYSA-N
XLogP1.68
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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ethyl 2-(2-chloro-6-nitroanilino)acetate
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1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(4-methyl-2-nitrophenyl)urea
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3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one
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CID 60811614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate (CID 3356668) is ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate is CCOC(=O)CNc1c([N+](=O)[O-])c(=O)oc2ccccc12.
What is the InChIKey of ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate?
The InChIKey is AVFRSTAQTFZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-2-20-10(16)7-14-11-8-5-3-4-6-9(8)21-13(17)12(11)15(18)19/h3-6,14H,2,7H2,1H3.
What are the key properties of ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate?
ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate has a molecular weight of 292.25 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate is sourced from PubChem (CID 3356668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).