[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate

C25H16BrN3O5 — CID 5138498

IUPAC[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2cccc([N+](=O)[O-])c2)ccc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C25H16BrN3O5/c26-19-8-3-6-17(13-19)24(30)28-27-15-22-21-10-2-1-5-16(21)11-12-23(22)34-25(31)18-7-4-9-20(14-18)29(32)33/h1-15H,(H,28,30)
InChIKeyICBXOKZXZYARLR-UHFFFAOYSA-N
MW518.32 g/mol
LogP5.49
Rot. Bonds6

About [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate

[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate (PubChem CID 5138498) has the molecular formula C25H16BrN3O5 and a molecular weight of 518.32 g/mol. Its IUPAC name is [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
PubChem CID5138498
Molecular FormulaC25H16BrN3O5
Molecular Weight518.32 g/mol
Exact Mass517.03
IUPAC Name[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
SMILESO=C(NN=Cc1c(OC(=O)c2cccc([N+](=O)[O-])c2)ccc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C25H16BrN3O5/c26-19-8-3-6-17(13-19)24(30)28-27-15-22-21-10-2-1-5-16(21)11-12-23(22)34-25(31)18-7-4-9-20(14-18)29(32)33/h1-15H,(H,28,30)
InChIKeyICBXOKZXZYARLR-UHFFFAOYSA-N
XLogP5.49
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.32
LogP ≤ 55.49
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-nitrobenzamide
CID 5168763
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 6260718
[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate
CID 3507317
[1-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-chlorobenzoate
CID 45054760
[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate
CID 3589880
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047

Frequently Asked Questions

What is the IUPAC name of [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate (CID 5138498) is [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate is O=C(NN=Cc1c(OC(=O)c2cccc([N+](=O)[O-])c2)ccc2ccccc12)c1cccc(Br)c1.
What is the InChIKey of [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate?
The InChIKey is ICBXOKZXZYARLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3O5/c26-19-8-3-6-17(13-19)24(30)28-27-15-22-21-10-2-1-5-16(21)11-12-23(22)34-25(31)18-7-4-9-20(14-18)29(32)33/h1-15H,(H,28,30).
What are the key properties of [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate?
[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate has a molecular weight of 518.32 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 5138498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).