N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C18H11N3O5 — CID 31036506

IUPACN-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESC#Cc1cccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H11N3O5/c1-2-11-5-3-6-12(9-11)19-15(22)10-20-17(23)13-7-4-8-14(21(25)26)16(13)18(20)24/h1,3-9H,10H2,(H,19,22)
InChIKeySIOQEMIHAKLXOW-UHFFFAOYSA-N
MW349.30 g/mol
LogP1.81
Rot. Bonds4

About N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 31036506) has the molecular formula C18H11N3O5 and a molecular weight of 349.30 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID31036506
Molecular FormulaC18H11N3O5
Molecular Weight349.30 g/mol
Exact Mass349.07
IUPAC NameN-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESC#Cc1cccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C18H11N3O5/c1-2-11-5-3-6-12(9-11)19-15(22)10-20-17(23)13-7-4-8-14(21(25)26)16(13)18(20)24/h1,3-9H,10H2,(H,19,22)
InChIKeySIOQEMIHAKLXOW-UHFFFAOYSA-N
XLogP1.81
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-(3-cyanophenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7930040
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
N-(2-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705011
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 4273117
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 108748671
N-(2,4-difluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2634629
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 31036506) is N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is C#Cc1cccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is SIOQEMIHAKLXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O5/c1-2-11-5-3-6-12(9-11)19-15(22)10-20-17(23)13-7-4-8-14(21(25)26)16(13)18(20)24/h1,3-9H,10H2,(H,19,22).
What are the key properties of N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 349.30 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 31036506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).