4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate

C16H14BrN4O4- — CID 7341365

IUPAC4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
SMILESCc1ccc(NCC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C16H15BrN4O4/c1-10-2-4-13(5-3-10)18-9-15(22)20-19-8-11-6-12(17)7-14(16(11)23)21(24)25/h2-8,18,23H,9H2,1H3,(H,20,22)/p-1/b19-8-
InChIKeyXJCGXPODMCSFLN-UWVJOHFNSA-M
MW406.22 g/mol
LogP2.30
Rot. Bonds6

About 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate

4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 7341365) has the molecular formula C16H14BrN4O4- and a molecular weight of 406.22 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
PubChem CID7341365
Molecular FormulaC16H14BrN4O4-
Molecular Weight406.22 g/mol
Exact Mass405.02
IUPAC Name4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
SMILESCc1ccc(NCC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1
InChIInChI=1S/C16H15BrN4O4/c1-10-2-4-13(5-3-10)18-9-15(22)20-19-8-11-6-12(17)7-14(16(11)23)21(24)25/h2-8,18,23H,9H2,1H3,(H,20,22)/p-1/b19-8-
InChIKeyXJCGXPODMCSFLN-UWVJOHFNSA-M
XLogP2.30
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 52.30
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)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135579099
4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7083716
2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 7097101
N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 758785
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135737263
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 137180751
4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7353787
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 4086824
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate?
The IUPAC name of 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate (CID 7341365) is 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate is Cc1ccc(NCC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1.
What is the InChIKey of 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate?
The InChIKey is XJCGXPODMCSFLN-UWVJOHFNSA-M. The full InChI is InChI=1S/C16H15BrN4O4/c1-10-2-4-13(5-3-10)18-9-15(22)20-19-8-11-6-12(17)7-14(16(11)23)21(24)25/h2-8,18,23H,9H2,1H3,(H,20,22)/p-1/b19-8-.
What are the key properties of 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate?
4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 406.22 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 7341365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).