naphthalen-1-yl 3-nitrobenzoate

C17H11NO4 — CID 675655

IUPACnaphthalen-1-yl 3-nitrobenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11NO4/c19-17(13-7-3-8-14(11-13)18(20)21)22-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H
InChIKeyHCOVQZMTFULNHV-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.97
Rot. Bonds3

About naphthalen-1-yl 3-nitrobenzoate

naphthalen-1-yl 3-nitrobenzoate (PubChem CID 675655) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is naphthalen-1-yl 3-nitrobenzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 3-nitrobenzoate
PubChem CID675655
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Namenaphthalen-1-yl 3-nitrobenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H11NO4/c19-17(13-7-3-8-14(11-13)18(20)21)22-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H
InChIKeyHCOVQZMTFULNHV-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'}

Analyze naphthalen-1-yl 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-6H-dibenzo(b,d)pyran-6-one
CID 96137
6-Nitro-2-(3-nitrophenyl)-4H-1-benzopyran-4-one
CID 127714
2-(3-Nitrophenyl)-4h-chromen-4-one
CID 252248
6-Nitro-2-phenylchromen-4-one
CID 15731470
6-Fluoro-2-(3-nitrophenyl)chromen-4-one
CID 21239768
3-Nitrodibenzo[b,f]oxepine-1-carboxylic acid
CID 4912758
3-Methylphenyl 3,5-dinitrobenzoate
CID 258337
1-Hydroxy-4-(4-nitrophenoxy)-2-naphthoic acid
CID 89091
Benzoic acid, 4-nitrophenyl ester
CID 70396
[3-[4-(3-Borono-5-nitro-benzoyl)oxyphenoxy]carbonyl-5-nitro-phenyl]boronic acid
CID 3009583
1-Naphthyl 3,5-dinitrobenzoate
CID 1822643
(4-Nitronaphthalen-1-yl) acetate
CID 14082591

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 3-nitrobenzoate?
The IUPAC name of naphthalen-1-yl 3-nitrobenzoate (CID 675655) is naphthalen-1-yl 3-nitrobenzoate.
What is the SMILES notation for naphthalen-1-yl 3-nitrobenzoate?
The canonical SMILES for naphthalen-1-yl 3-nitrobenzoate is O=C(Oc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of naphthalen-1-yl 3-nitrobenzoate?
The InChIKey is HCOVQZMTFULNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17(13-7-3-8-14(11-13)18(20)21)22-16-10-4-6-12-5-1-2-9-15(12)16/h1-11H.
What are the key properties of naphthalen-1-yl 3-nitrobenzoate?
naphthalen-1-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-1-yl 3-nitrobenzoate is sourced from PubChem (CID 675655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).