2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

C16H15N4O4- — CID 7290533

IUPAC2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1
InChIInChI=1S/C16H16N4O4/c1-11-3-2-4-13(7-11)17-10-16(22)19-18-9-12-8-14(20(23)24)5-6-15(12)21/h2-9,17,21H,10H2,1H3,(H,19,22)/p-1/b18-9+
InChIKeyWBTDIJRULZLLDN-GIJQJNRQSA-M
MW327.32 g/mol
LogP1.54
Rot. Bonds6

About 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate

2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 7290533) has the molecular formula C16H15N4O4- and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID7290533
Molecular FormulaC16H15N4O4-
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1cccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1
InChIInChI=1S/C16H16N4O4/c1-11-3-2-4-13(7-11)17-10-16(22)19-18-9-12-8-14(20(23)24)5-6-15(12)21/h2-9,17,21H,10H2,1H3,(H,19,22)/p-1/b18-9+
InChIKeyWBTDIJRULZLLDN-GIJQJNRQSA-M
XLogP1.54
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135579191
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
2-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7073727
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6998777
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
CID 126117747
2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 58897637
2-(2,4-dimethylanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4630446
2-(3-methylanilino)-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]acetamide
CID 135699390

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 7290533) is 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is Cc1cccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1.
What is the InChIKey of 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is WBTDIJRULZLLDN-GIJQJNRQSA-M. The full InChI is InChI=1S/C16H16N4O4/c1-11-3-2-4-13(7-11)17-10-16(22)19-18-9-12-8-14(20(23)24)5-6-15(12)21/h2-9,17,21H,10H2,1H3,(H,19,22)/p-1/b18-9+.
What are the key properties of 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate?
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 327.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 7290533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).