(4-nitrophenyl) naphthalene-1-carboxylate

C17H11NO4 — CID 532564

IUPAC(4-nitrophenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C17H11NO4/c19-17(22-14-10-8-13(9-11-14)18(20)21)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H
InChIKeyLFZNDEUETPVUAT-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.97
Rot. Bonds3

About (4-nitrophenyl) naphthalene-1-carboxylate

(4-nitrophenyl) naphthalene-1-carboxylate (PubChem CID 532564) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4-nitrophenyl) naphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) naphthalene-1-carboxylate
PubChem CID532564
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name(4-nitrophenyl) naphthalene-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C17H11NO4/c19-17(22-14-10-8-13(9-11-14)18(20)21)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H
InChIKeyLFZNDEUETPVUAT-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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) naphthalene-1-carboxylate?
The IUPAC name of (4-nitrophenyl) naphthalene-1-carboxylate (CID 532564) is (4-nitrophenyl) naphthalene-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) naphthalene-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) naphthalene-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12.
What is the InChIKey of (4-nitrophenyl) naphthalene-1-carboxylate?
The InChIKey is LFZNDEUETPVUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-17(22-14-10-8-13(9-11-14)18(20)21)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H.
What are the key properties of (4-nitrophenyl) naphthalene-1-carboxylate?
(4-nitrophenyl) naphthalene-1-carboxylate 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 (4-nitrophenyl) naphthalene-1-carboxylate is sourced from PubChem (CID 532564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).