ethyl 7-nitronaphthalene-2-carboxylate

C13H11NO4 — CID 171990152

IUPACethyl 7-nitronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2ccc([N+](=O)[O-])cc2c1
InChIInChI=1S/C13H11NO4/c1-2-18-13(15)10-4-3-9-5-6-12(14(16)17)8-11(9)7-10/h3-8H,2H2,1H3
InChIKeyVXEKSBUQFWRBGK-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.92
Rot. Bonds3

About ethyl 7-nitronaphthalene-2-carboxylate

ethyl 7-nitronaphthalene-2-carboxylate (PubChem CID 171990152) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is ethyl 7-nitronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitronaphthalene-2-carboxylate
PubChem CID171990152
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Nameethyl 7-nitronaphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2ccc([N+](=O)[O-])cc2c1
InChIInChI=1S/C13H11NO4/c1-2-18-13(15)10-4-3-9-5-6-12(14(16)17)8-11(9)7-10/h3-8H,2H2,1H3
InChIKeyVXEKSBUQFWRBGK-UHFFFAOYSA-N
XLogP2.92
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.92
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'}

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Related Compounds

ethyl 4-butyl-6-nitronaphthalene-2-carboxylate
CID 12002574
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
ethyl 2-(3-nitrobenzoyl)-1-benzofuran-5-carboxylate
CID 170872107
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitronaphthalene-2-carboxylate?
The IUPAC name of ethyl 7-nitronaphthalene-2-carboxylate (CID 171990152) is ethyl 7-nitronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 7-nitronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 7-nitronaphthalene-2-carboxylate is CCOC(=O)c1ccc2ccc([N+](=O)[O-])cc2c1.
What is the InChIKey of ethyl 7-nitronaphthalene-2-carboxylate?
The InChIKey is VXEKSBUQFWRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-18-13(15)10-4-3-9-5-6-12(14(16)17)8-11(9)7-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 7-nitronaphthalene-2-carboxylate?
ethyl 7-nitronaphthalene-2-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitronaphthalene-2-carboxylate is sourced from PubChem (CID 171990152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).