[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate

C26H15N3O6 — CID 3507317

IUPAC[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2ccccc2c1C=NN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H15N3O6/c30-24-20-10-3-4-11-21(20)25(31)28(24)27-15-22-19-9-2-1-6-16(19)12-13-23(22)35-26(32)17-7-5-8-18(14-17)29(33)34/h1-15H
InChIKeyZDHDGEVPFQJIAE-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.60
Rot. Bonds5

About [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate

[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate (PubChem CID 3507317) has the molecular formula C26H15N3O6 and a molecular weight of 465.42 g/mol. Its IUPAC name is [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate
PubChem CID3507317
Molecular FormulaC26H15N3O6
Molecular Weight465.42 g/mol
Exact Mass465.10
IUPAC Name[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate
SMILESO=C(Oc1ccc2ccccc2c1C=NN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H15N3O6/c30-24-20-10-3-4-11-21(20)25(31)28(24)27-15-22-19-9-2-1-6-16(19)12-13-23(22)35-26(32)17-7-5-8-18(14-17)29(33)34/h1-15H
InChIKeyZDHDGEVPFQJIAE-UHFFFAOYSA-N
XLogP4.60
TPSA119.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[1-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 5138498
[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
CID 3618072
2-[(2-ethoxynaphthalen-1-yl)methylideneamino]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 23735286
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 6260718
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
2-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
CID 5404063
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
2-(anthracen-9-ylmethylideneamino)isoindole-1,3-dione
CID 2305885
naphthalen-2-yl 3-nitrobenzoate
CID 591453
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-nitrobenzamide
CID 5168763
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002

Frequently Asked Questions

What is the IUPAC name of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate?
The IUPAC name of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate (CID 3507317) is [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate?
The canonical SMILES for [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate is O=C(Oc1ccc2ccccc2c1C=NN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate?
The InChIKey is ZDHDGEVPFQJIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O6/c30-24-20-10-3-4-11-21(20)25(31)28(24)27-15-22-19-9-2-1-6-16(19)12-13-23(22)35-26(32)17-7-5-8-18(14-17)29(33)34/h1-15H.
What are the key properties of [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate?
[1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate has a molecular weight of 465.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,3-dioxoisoindol-2-yl)iminomethyl]naphthalen-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 3507317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).