2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate

C16H12BrN4O6- — CID 7097101

IUPAC2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
SMILESO=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H13BrN4O6/c17-10-3-9(16(23)12(4-10)21(24)25)6-19-20-15(22)7-18-11-1-2-13-14(5-11)27-8-26-13/h1-6,18,23H,7-8H2,(H,20,22)/p-1/b19-6-
InChIKeyQPSJUUHMOPSXMF-SWNXQHNESA-M
MW436.20 g/mol
LogP1.72
Rot. Bonds6

About 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate

2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate (PubChem CID 7097101) has the molecular formula C16H12BrN4O6- and a molecular weight of 436.20 g/mol. Its IUPAC name is 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
PubChem CID7097101
Molecular FormulaC16H12BrN4O6-
Molecular Weight436.20 g/mol
Exact Mass434.99
IUPAC Name2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
SMILESO=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C16H13BrN4O6/c17-10-3-9(16(23)12(4-10)21(24)25)6-19-20-15(22)7-18-11-1-2-13-14(5-11)27-8-26-13/h1-6,18,23H,7-8H2,(H,20,22)/p-1/b19-6-
InChIKeyQPSJUUHMOPSXMF-SWNXQHNESA-M
XLogP1.72
TPSA138.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.20
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 7108327
4-bromo-2-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7341365
4-bromo-2-[(Z)-[[2-(naphthalen-2-ylamino)acetyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7083716
2-(1,3-benzodioxol-5-ylamino)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 886561
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126226134
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135579099
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135737263
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730
4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7008137
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 135589177
2-(4-bromo-2-nitrophenoxy)-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 2179743
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?
The IUPAC name of 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate (CID 7097101) is 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate is O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?
The InChIKey is QPSJUUHMOPSXMF-SWNXQHNESA-M. The full InChI is InChI=1S/C16H13BrN4O6/c17-10-3-9(16(23)12(4-10)21(24)25)6-19-20-15(22)7-18-11-1-2-13-14(5-11)27-8-26-13/h1-6,18,23H,7-8H2,(H,20,22)/p-1/b19-6-.
What are the key properties of 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate?
2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate has a molecular weight of 436.20 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate is sourced from PubChem (CID 7097101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).