[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C21H14BrN3O5 — CID 71951586

IUPAC[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccc(Br)c1
InChIInChI=1S/C21H14BrN3O5/c22-17-5-2-4-16(12-17)20(26)24-23-13-14-3-1-6-19(11-14)30-21(27)15-7-9-18(10-8-15)25(28)29/h1-13H,(H,24,26)
InChIKeySZMAHGHJAQQEOA-UHFFFAOYSA-N
MW468.26 g/mol
LogP4.34
Rot. Bonds6

About [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 71951586) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID71951586
Molecular FormulaC21H14BrN3O5
Molecular Weight468.26 g/mol
Exact Mass467.01
IUPAC Name[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccc(Br)c1
InChIInChI=1S/C21H14BrN3O5/c22-17-5-2-4-16(12-17)20(26)24-23-13-14-3-1-6-19(11-14)30-21(27)15-7-9-18(10-8-15)25(28)29/h1-13H,(H,24,26)
InChIKeySZMAHGHJAQQEOA-UHFFFAOYSA-N
XLogP4.34
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 54.34
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

N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
3-bromo-N-[[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 1001701
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529
[3-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 2852890
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672562
[3-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 46502590
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126226187
[3-[[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3309363
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1246148
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281

Frequently Asked Questions

What is the IUPAC name of [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 71951586) is [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(NN=Cc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1cccc(Br)c1.
What is the InChIKey of [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is SZMAHGHJAQQEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c22-17-5-2-4-16(12-17)20(26)24-23-13-14-3-1-6-19(11-14)30-21(27)15-7-9-18(10-8-15)25(28)29/h1-13H,(H,24,26).
What are the key properties of [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 468.26 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 71951586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).