4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

C16H13BrN3O5- — CID 7338908

IUPAC4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H14BrN3O5/c1-25-14-7-11(6-13(16(14)22)20(23)24)9-18-19-15(21)8-10-2-4-12(17)5-3-10/h2-7,9,22H,8H2,1H3,(H,19,21)/p-1/b18-9-
InChIKeyPKOKNZYDVDTOHU-NVMNQCDNSA-M
MW407.20 g/mol
LogP2.13
Rot. Bonds6

About 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate

4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7338908) has the molecular formula C16H13BrN3O5- and a molecular weight of 407.20 g/mol. Its IUPAC name is 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
PubChem CID7338908
Molecular FormulaC16H13BrN3O5-
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H14BrN3O5/c1-25-14-7-11(6-13(16(14)22)20(23)24)9-18-19-15(21)8-10-2-4-12(17)5-3-10/h2-7,9,22H,8H2,1H3,(H,19,21)/p-1/b18-9-
InChIKeyPKOKNZYDVDTOHU-NVMNQCDNSA-M
XLogP2.13
TPSA116.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
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-(4-bromophenyl)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135579448
N-[(Z)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515581
2-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135579428
2-(4-tert-butylphenyl)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 137079031
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
4-[(E)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 6898631
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061232
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate (CID 7338908) is 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is PKOKNZYDVDTOHU-NVMNQCDNSA-M. The full InChI is InChI=1S/C16H14BrN3O5/c1-25-14-7-11(6-13(16(14)22)20(23)24)9-18-19-15(21)8-10-2-4-12(17)5-3-10/h2-7,9,22H,8H2,1H3,(H,19,21)/p-1/b18-9-.
What are the key properties of 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate?
4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 407.20 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7338908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).