4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate

C16H13BrN3O5- — CID 7369614

IUPAC4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2Br)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H14BrN3O5/c1-2-25-14-8-10(7-13(15(14)21)20(23)24)9-18-19-16(22)11-5-3-4-6-12(11)17/h3-9,21H,2H2,1H3,(H,19,22)/p-1/b18-9-
InChIKeyISBANWZCGSJPQB-NVMNQCDNSA-M
MW407.20 g/mol
LogP2.59
Rot. Bonds6

About 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate

4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate (PubChem CID 7369614) has the molecular formula C16H13BrN3O5- and a molecular weight of 407.20 g/mol. Its IUPAC name is 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
PubChem CID7369614
Molecular FormulaC16H13BrN3O5-
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2Br)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H14BrN3O5/c1-2-25-14-8-10(7-13(15(14)21)20(23)24)9-18-19-16(22)11-5-3-4-6-12(11)17/h3-9,21H,2H2,1H3,(H,19,22)/p-1/b18-9-
InChIKeyISBANWZCGSJPQB-NVMNQCDNSA-M
XLogP2.59
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 ≤ 52.59
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-ethoxy-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 135783746
2-amino-N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 110512071
2-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135601206
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 136798711
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzenesulfonate
CID 3740486
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135
2-[2-bromo-4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 1283223
ethyl 2-[2-bromo-4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 17245502
2-bromo-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9016525
4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
CID 8897281
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate (CID 7369614) is 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate is CCOc1cc(/C=N\NC(=O)c2ccccc2Br)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
The InChIKey is ISBANWZCGSJPQB-NVMNQCDNSA-M. The full InChI is InChI=1S/C16H14BrN3O5/c1-2-25-14-8-10(7-13(15(14)21)20(23)24)9-18-19-16(22)11-5-3-4-6-12(11)17/h3-9,21H,2H2,1H3,(H,19,22)/p-1/b18-9-.
What are the key properties of 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate has a molecular weight of 407.20 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate is sourced from PubChem (CID 7369614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).