ethyl 4-butyl-6-nitronaphthalene-2-carboxylate

C17H19NO4 — CID 12002574

IUPACethyl 4-butyl-6-nitronaphthalene-2-carboxylate
SMILESCCCCc1cc(C(=O)OCC)cc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H19NO4/c1-3-5-6-12-9-14(17(19)22-4-2)10-13-7-8-15(18(20)21)11-16(12)13/h7-11H,3-6H2,1-2H3
InChIKeyCUXBBIBRXCIJJV-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-butyl-6-nitronaphthalene-2-carboxylate

ethyl 4-butyl-6-nitronaphthalene-2-carboxylate (PubChem CID 12002574) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 4-butyl-6-nitronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-6-nitronaphthalene-2-carboxylate
PubChem CID12002574
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 4-butyl-6-nitronaphthalene-2-carboxylate
SMILESCCCCc1cc(C(=O)OCC)cc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H19NO4/c1-3-5-6-12-9-14(17(19)22-4-2)10-13-7-8-15(18(20)21)11-16(12)13/h7-11H,3-6H2,1-2H3
InChIKeyCUXBBIBRXCIJJV-UHFFFAOYSA-N
XLogP4.27
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.27
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 7-nitronaphthalene-2-carboxylate
CID 171990152
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2-butoxyethyl 4-nitrobenzoate
CID 3018330
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-6-nitronaphthalene-2-carboxylate?
The IUPAC name of ethyl 4-butyl-6-nitronaphthalene-2-carboxylate (CID 12002574) is ethyl 4-butyl-6-nitronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 4-butyl-6-nitronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 4-butyl-6-nitronaphthalene-2-carboxylate is CCCCc1cc(C(=O)OCC)cc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 4-butyl-6-nitronaphthalene-2-carboxylate?
The InChIKey is CUXBBIBRXCIJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-5-6-12-9-14(17(19)22-4-2)10-13-7-8-15(18(20)21)11-16(12)13/h7-11H,3-6H2,1-2H3.
What are the key properties of ethyl 4-butyl-6-nitronaphthalene-2-carboxylate?
ethyl 4-butyl-6-nitronaphthalene-2-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-6-nitronaphthalene-2-carboxylate is sourced from PubChem (CID 12002574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).