[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

C25H18N4O5 — CID 3791966

IUPAC[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2ccccc2-n2cccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H18N4O5/c30-24(22-8-1-2-9-23(22)28-14-3-4-15-28)27-26-17-18-10-12-21(13-11-18)34-25(31)19-6-5-7-20(16-19)29(32)33/h1-17H,(H,27,30)
InChIKeyZOEDVJUHSOOYPM-UHFFFAOYSA-N
MW454.44 g/mol
LogP4.37
Rot. Bonds7

About [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 3791966) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID3791966
Molecular FormulaC25H18N4O5
Molecular Weight454.44 g/mol
Exact Mass454.13
IUPAC Name[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2ccccc2-n2cccc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H18N4O5/c30-24(22-8-1-2-9-23(22)28-14-3-4-15-28)27-26-17-18-10-12-21(13-11-18)34-25(31)19-6-5-7-20(16-19)29(32)33/h1-17H,(H,27,30)
InChIKeyZOEDVJUHSOOYPM-UHFFFAOYSA-N
XLogP4.37
TPSA115.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3868279
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 9012184
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
[4-[(Z)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6011138
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3128054
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 135629475
[3-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3520322
[2-methoxy-5-[(E)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6872682
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872848
[4-[[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 2424474
[2-[(Z)-[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5430828

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (CID 3791966) is [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is O=C(Oc1ccc(C=NNC(=O)c2ccccc2-n2cccc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is ZOEDVJUHSOOYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5/c30-24(22-8-1-2-9-23(22)28-14-3-4-15-28)27-26-17-18-10-12-21(13-11-18)34-25(31)19-6-5-7-20(16-19)29(32)33/h1-17H,(H,27,30).
What are the key properties of [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
[4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 454.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-pyrrol-1-ylbenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3791966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).