[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate

C20H15N3O5 — CID 6875938

IUPAC[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O5/c1-13(24)28-19-10-9-14-5-2-3-8-17(14)18(19)12-21-22-20(25)15-6-4-7-16(11-15)23(26)27/h2-12H,1H3,(H,22,25)/b21-12+
InChIKeyYMEUPFDIJKRCFP-CIAFOILYSA-N
MW377.36 g/mol
LogP3.44
Rot. Bonds5

About [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate

[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate (PubChem CID 6875938) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
PubChem CID6875938
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15N3O5/c1-13(24)28-19-10-9-14-5-2-3-8-17(14)18(19)12-21-22-20(25)15-6-4-7-16(11-15)23(26)27/h2-12H,1H3,(H,22,25)/b21-12+
InChIKeyYMEUPFDIJKRCFP-CIAFOILYSA-N
XLogP3.44
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.44
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-[[(3-bromobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 5138498
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-nitrobenzamide
CID 5168763
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate
CID 3589880
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-nitrobenzamide
CID 110506789
[1-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]naphthalen-2-yl] 3-nitrobenzoate
CID 6260718
3-nitro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 6305635
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methoxybenzamide
CID 110505987
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate (CID 6875938) is [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate?
The InChIKey is YMEUPFDIJKRCFP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-13(24)28-19-10-9-14-5-2-3-8-17(14)18(19)12-21-22-20(25)15-6-4-7-16(11-15)23(26)27/h2-12H,1H3,(H,22,25)/b21-12+.
What are the key properties of [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate?
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate has a molecular weight of 377.36 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 6875938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).