2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate

C14H9BrN5O3- — CID 7460190

IUPAC2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
SMILESO=[N+]([O-])c1cc(Br)c([O-])c(/C=N\Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H10BrN5O3/c15-10-6-9(20(22)23)5-8(13(10)21)7-16-19-14-17-11-3-1-2-4-12(11)18-14/h1-7,21H,(H2,17,18,19)/p-1/b16-7-
InChIKeyNCCGWVHFZIHLGW-APSNUPSMSA-M
MW375.16 g/mol
LogP2.75
Rot. Bonds4

About 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate

2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate (PubChem CID 7460190) has the molecular formula C14H9BrN5O3- and a molecular weight of 375.16 g/mol. Its IUPAC name is 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
PubChem CID7460190
Molecular FormulaC14H9BrN5O3-
Molecular Weight375.16 g/mol
Exact Mass373.99
IUPAC Name2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
SMILESO=[N+]([O-])c1cc(Br)c([O-])c(/C=N\Nc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C14H10BrN5O3/c15-10-6-9(20(22)23)5-8(13(10)21)7-16-19-14-17-11-3-1-2-4-12(11)18-14/h1-7,21H,(H2,17,18,19)/p-1/b16-7-
InChIKeyNCCGWVHFZIHLGW-APSNUPSMSA-M
XLogP2.75
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 52.75
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-[(E)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 135492228
N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 21370288
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 5167664
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031902
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-1H-quinoxalin-2-one
CID 171979348
2-[(E)-(benzenesulfonylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate
CID 6895990
4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]benzene-1,3-diol
CID 3134920
N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-benzimidazol-2-amine;hydrochloride
CID 163325616
N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-benzimidazol-2-amine
CID 4271581
3-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]-1H-quinoxalin-2-one
CID 135778352
2-bromo-4-nitro-6-(pyridin-2-yliminomethyl)phenolate
CID 7308082

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
The IUPAC name of 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate (CID 7460190) is 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate.
What is the SMILES notation for 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
The canonical SMILES for 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate is O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\Nc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
The InChIKey is NCCGWVHFZIHLGW-APSNUPSMSA-M. The full InChI is InChI=1S/C14H10BrN5O3/c15-10-6-9(20(22)23)5-8(13(10)21)7-16-19-14-17-11-3-1-2-4-12(11)18-14/h1-7,21H,(H2,17,18,19)/p-1/b16-7-.
What are the key properties of 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate?
2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate has a molecular weight of 375.16 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]-6-bromo-4-nitrophenolate is sourced from PubChem (CID 7460190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).