ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate

C14H11N3O5 — CID 10357484

IUPACethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/c2cc([N+](=O)[O-])ccc2C(=O)N1C
InChIInChI=1S/C14H11N3O5/c1-3-22-14(19)11(7-15)12-10-6-8(17(20)21)4-5-9(10)13(18)16(12)2/h4-6H,3H2,1-2H3/b12-11-
InChIKeyYDNXYRJLDYDJNB-QXMHVHEDSA-N
MW301.26 g/mol
LogP1.48
Rot. Bonds3

About ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate

ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate (PubChem CID 10357484) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate
PubChem CID10357484
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Nameethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/c2cc([N+](=O)[O-])ccc2C(=O)N1C
InChIInChI=1S/C14H11N3O5/c1-3-22-14(19)11(7-15)12-10-6-8(17(20)21)4-5-9(10)13(18)16(12)2/h4-6H,3H2,1-2H3/b12-11-
InChIKeyYDNXYRJLDYDJNB-QXMHVHEDSA-N
XLogP1.48
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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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CID 874008
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
ethyl 2-cyano-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]acetate
CID 568791
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate (CID 10357484) is ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate is CCOC(=O)/C(C#N)=C1/c2cc([N+](=O)[O-])ccc2C(=O)N1C.
What is the InChIKey of ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate?
The InChIKey is YDNXYRJLDYDJNB-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-3-22-14(19)11(7-15)12-10-6-8(17(20)21)4-5-9(10)13(18)16(12)2/h4-6H,3H2,1-2H3/b12-11-.
What are the key properties of ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate?
ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate has a molecular weight of 301.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-cyano-2-(2-methyl-6-nitro-3-oxoisoindol-1-ylidene)acetate is sourced from PubChem (CID 10357484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).