naphthalen-2-yl 3-nitrobenzoate

C17H11NO4 — CID 591453

IUPACnaphthalen-2-yl 3-nitrobenzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11NO4/c19-17(14-6-3-7-15(10-14)18(20)21)22-16-9-8-12-4-1-2-5-13(12)11-16/h1-11H
InChIKeyIOCFDVATAPVZJI-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.97
Rot. Bonds3

About naphthalen-2-yl 3-nitrobenzoate

naphthalen-2-yl 3-nitrobenzoate (PubChem CID 591453) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is naphthalen-2-yl 3-nitrobenzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-nitrobenzoate
PubChem CID591453
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Namenaphthalen-2-yl 3-nitrobenzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11NO4/c19-17(14-6-3-7-15(10-14)18(20)21)22-16-9-8-12-4-1-2-5-13(12)11-16/h1-11H
InChIKeyIOCFDVATAPVZJI-UHFFFAOYSA-N
XLogP3.97
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[4-[9-[4-(3-nitrobenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-nitrobenzoate
CID 89226172
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-nitrobenzoate?
The IUPAC name of naphthalen-2-yl 3-nitrobenzoate (CID 591453) is naphthalen-2-yl 3-nitrobenzoate.
What is the SMILES notation for naphthalen-2-yl 3-nitrobenzoate?
The canonical SMILES for naphthalen-2-yl 3-nitrobenzoate is O=C(Oc1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of naphthalen-2-yl 3-nitrobenzoate?
The InChIKey is IOCFDVATAPVZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17(14-6-3-7-15(10-14)18(20)21)22-16-9-8-12-4-1-2-5-13(12)11-16/h1-11H.
What are the key properties of naphthalen-2-yl 3-nitrobenzoate?
naphthalen-2-yl 3-nitrobenzoate has a molecular weight of 293.28 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-nitrobenzoate is sourced from PubChem (CID 591453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).