[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C19H18N4O7 — CID 4843188

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H18N4O7/c20-8-11-7-12(23(28)29)5-6-15(11)21-16(24)10-30-17(25)9-22-18(26)13-3-1-2-4-14(13)19(22)27/h5-7,13-14H,1-4,9-10H2,(H,21,24)
InChIKeyMEGYNXUYGPDVKB-UHFFFAOYSA-N
MW414.37 g/mol
LogP1.12
Rot. Bonds6

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4843188) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4843188
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H18N4O7/c20-8-11-7-12(23(28)29)5-6-15(11)21-16(24)10-30-17(25)9-22-18(26)13-3-1-2-4-14(13)19(22)27/h5-7,13-14H,1-4,9-10H2,(H,21,24)
InChIKeyMEGYNXUYGPDVKB-UHFFFAOYSA-N
XLogP1.12
TPSA159.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4843188) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is MEGYNXUYGPDVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7/c20-8-11-7-12(23(28)29)5-6-15(11)21-16(24)10-30-17(25)9-22-18(26)13-3-1-2-4-14(13)19(22)27/h5-7,13-14H,1-4,9-10H2,(H,21,24).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 414.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4843188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).