2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide

C19H14ClFN4O6 — CID 108542722

IUPAC2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFN4O6/c20-13-2-1-3-14(21)16(13)17(27)23-7-6-22-15(26)9-24-18(28)11-5-4-10(25(30)31)8-12(11)19(24)29/h1-5,8H,6-7,9H2,(H,22,26)(H,23,27)
InChIKeyCPXOKIMPAMTCBY-UHFFFAOYSA-N
MW448.79 g/mol
LogP1.53
Rot. Bonds7

About 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide

2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide (PubChem CID 108542722) has the molecular formula C19H14ClFN4O6 and a molecular weight of 448.79 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
PubChem CID108542722
Molecular FormulaC19H14ClFN4O6
Molecular Weight448.79 g/mol
Exact Mass448.06
IUPAC Name2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C19H14ClFN4O6/c20-13-2-1-3-14(21)16(13)17(27)23-7-6-22-15(26)9-24-18(28)11-5-4-10(25(30)31)8-12(11)19(24)29/h1-5,8H,6-7,9H2,(H,22,26)(H,23,27)
InChIKeyCPXOKIMPAMTCBY-UHFFFAOYSA-N
XLogP1.53
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.79
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108538248
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796972
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
4-(dimethylamino)-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542718
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108542164
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
N-(5-chloro-2-pyridinyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1255270
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide (CID 108542722) is 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is CPXOKIMPAMTCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O6/c20-13-2-1-3-14(21)16(13)17(27)23-7-6-22-15(26)9-24-18(28)11-5-4-10(25(30)31)8-12(11)19(24)29/h1-5,8H,6-7,9H2,(H,22,26)(H,23,27).
What are the key properties of 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 448.79 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 108542722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).