2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate

C18H17N4O5- — CID 6998777

IUPAC2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C18H18N4O5/c1-12-2-4-14(5-3-12)20-17(24)8-9-18(25)21-19-11-13-10-15(22(26)27)6-7-16(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)(H,21,25)/p-1
InChIKeyIYPQWYJDTBFOEO-UHFFFAOYSA-M
MW369.36 g/mol
LogP1.85
Rot. Bonds7

About 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate

2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate (PubChem CID 6998777) has the molecular formula C18H17N4O5- and a molecular weight of 369.36 g/mol. Its IUPAC name is 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
PubChem CID6998777
Molecular FormulaC18H17N4O5-
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
SMILESCc1ccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1
InChIInChI=1S/C18H18N4O5/c1-12-2-4-14(5-3-12)20-17(24)8-9-18(25)21-19-11-13-10-15(22(26)27)6-7-16(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)(H,21,25)/p-1
InChIKeyIYPQWYJDTBFOEO-UHFFFAOYSA-M
XLogP1.85
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.85
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

2-[(Z)-[[4-(4-ethoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7311322
N-(4-methylphenyl)-N'-[(3-nitrophenyl)methylideneamino]butanediamide
CID 3524333
N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 4029850
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
4-nitro-2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenolate
CID 6955397
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-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
N-(3-bromophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 135420190
N-(4-chlorophenyl)-N'-[(4-nitrophenyl)methylideneamino]butanediamide
CID 2293023
2-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-4-nitrophenolate
CID 7930371
N'-[(2-fluorophenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 4619789

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate?
The IUPAC name of 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate (CID 6998777) is 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate?
The canonical SMILES for 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate is Cc1ccc(NC(=O)CCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1.
What is the InChIKey of 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate?
The InChIKey is IYPQWYJDTBFOEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N4O5/c1-12-2-4-14(5-3-12)20-17(24)8-9-18(25)21-19-11-13-10-15(22(26)27)6-7-16(13)23/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)(H,21,25)/p-1.
What are the key properties of 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate?
2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate has a molecular weight of 369.36 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-4-nitrophenolate is sourced from PubChem (CID 6998777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).