2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide

C16H17N3O6 — CID 21370418

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC1(C)OCCO1
InChIInChI=1S/C16H17N3O6/c1-3-6-23-14-5-4-13(19(21)22)9-12(14)11-17-18-15(20)10-16(2)24-7-8-25-16/h1,4-5,9,11H,6-8,10H2,2H3,(H,18,20)/b17-11+
InChIKeyOYZCEDOYLPHWNN-GZTJUZNOSA-N
MW347.33 g/mol
LogP1.21
Rot. Bonds7

About 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide (PubChem CID 21370418) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
PubChem CID21370418
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
SMILESC#CCOc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC1(C)OCCO1
InChIInChI=1S/C16H17N3O6/c1-3-6-23-14-5-4-13(19(21)22)9-12(14)11-17-18-15(20)10-16(2)24-7-8-25-16/h1,4-5,9,11H,6-8,10H2,2H3,(H,18,20)/b17-11+
InChIKeyOYZCEDOYLPHWNN-GZTJUZNOSA-N
XLogP1.21
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126274274
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126056237
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1274510
(1R,2R,6R,7R)-4-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124833243
N-[[2-[2-(3,4-dimethylphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]acetamide
CID 3748909
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 21370421
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5394099
2-methyl-N-[(5-nitro-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 63055752
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1362925
2-[2-[(carbamothioylhydrazinylidene)methyl]-4-nitrophenoxy]acetic acid
CID 168534308
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide (CID 21370418) is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide is C#CCOc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC1(C)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
The InChIKey is OYZCEDOYLPHWNN-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-3-6-23-14-5-4-13(19(21)22)9-12(14)11-17-18-15(20)10-16(2)24-7-8-25-16/h1,4-5,9,11H,6-8,10H2,2H3,(H,18,20)/b17-11+.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide?
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide has a molecular weight of 347.33 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 21370418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).