(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C18H11F2N3O7 — CID 35544057

IUPAC(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OC(F)(F)O2)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H11F2N3O7/c1-8(15(24)21-9-5-6-12-13(7-9)30-18(19,20)29-12)22-16(25)10-3-2-4-11(23(27)28)14(10)17(22)26/h2-8H,1H3,(H,21,24)/t8-/m0/s1
InChIKeyPOAIHXVYTJRTRW-QMMMGPOBSA-N
MW419.30 g/mol
LogP2.54
Rot. Bonds4

About (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 35544057) has the molecular formula C18H11F2N3O7 and a molecular weight of 419.30 g/mol. Its IUPAC name is (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID35544057
Molecular FormulaC18H11F2N3O7
Molecular Weight419.30 g/mol
Exact Mass419.06
IUPAC Name(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OC(F)(F)O2)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C18H11F2N3O7/c1-8(15(24)21-9-5-6-12-13(7-9)30-18(19,20)29-12)22-16(25)10-3-2-4-11(23(27)28)14(10)17(22)26/h2-8H,1H3,(H,21,24)/t8-/m0/s1
InChIKeyPOAIHXVYTJRTRW-QMMMGPOBSA-N
XLogP2.54
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

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N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 35544057) is (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OC(F)(F)O2)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is POAIHXVYTJRTRW-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H11F2N3O7/c1-8(15(24)21-9-5-6-12-13(7-9)30-18(19,20)29-12)22-16(25)10-3-2-4-11(23(27)28)14(10)17(22)26/h2-8H,1H3,(H,21,24)/t8-/m0/s1.
What are the key properties of (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 419.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 35544057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).