3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide

C18H15N3O4 — CID 126274274

IUPAC3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=O)c1cccc(C)c1
InChIInChI=1S/C18H15N3O4/c1-3-9-25-17-8-7-16(21(23)24)11-15(17)12-19-20-18(22)14-6-4-5-13(2)10-14/h1,4-8,10-12H,9H2,2H3,(H,20,22)/b19-12-
InChIKeyZQCDQBVIYHZAIE-UNOMPAQXSA-N
MW337.34 g/mol
LogP2.68
Rot. Bonds6

About 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide

3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 126274274) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide
PubChem CID126274274
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=O)c1cccc(C)c1
InChIInChI=1S/C18H15N3O4/c1-3-9-25-17-8-7-16(21(23)24)11-15(17)12-19-20-18(22)14-6-4-5-13(2)10-14/h1,4-8,10-12H,9H2,2H3,(H,20,22)/b19-12-
InChIKeyZQCDQBVIYHZAIE-UNOMPAQXSA-N
XLogP2.68
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 21370418
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 4-chlorobenzoate
CID 126233386
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
[2-[(E)-[[4-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 2,4-dichlorobenzoate
CID 126232173
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
[2-[(E)-[[4-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-4-nitrophenyl] 3-methylbenzoate
CID 126228378
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]benzamide
CID 3325601
2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126178658
3-methoxy-4-propoxy-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126323397
ethyl N-[[2-[2-(2-methoxyphenoxy)ethoxy]-5-nitrophenyl]methylideneamino]carbamate
CID 3783954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 126274274) is 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1ccc([N+](=O)[O-])cc1/C=N\NC(=O)c1cccc(C)c1.
What is the InChIKey of 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The InChIKey is ZQCDQBVIYHZAIE-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-3-9-25-17-8-7-16(21(23)24)11-15(17)12-19-20-18(22)14-6-4-5-13(2)10-14/h1,4-8,10-12H,9H2,2H3,(H,20,22)/b19-12-.
What are the key properties of 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide?
3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 337.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126274274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).