5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid

C14H10ClNO5 — CID 65125040

IUPAC5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(OCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c15-10-3-1-9(2-4-10)8-21-11-5-6-13(16(19)20)12(7-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyADKMXCZCDRQZMJ-UHFFFAOYSA-N
MW307.69 g/mol
LogP3.53
Rot. Bonds5

About 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid

5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid (PubChem CID 65125040) has the molecular formula C14H10ClNO5 and a molecular weight of 307.69 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
PubChem CID65125040
Molecular FormulaC14H10ClNO5
Molecular Weight307.69 g/mol
Exact Mass307.02
IUPAC Name5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(OCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClNO5/c15-10-3-1-9(2-4-10)8-21-11-5-6-13(16(19)20)12(7-11)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyADKMXCZCDRQZMJ-UHFFFAOYSA-N
XLogP3.53
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.69
LogP ≤ 53.53
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid (CID 65125040) is 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid is O=C(O)c1cc(OCc2ccc(Cl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid?
The InChIKey is ADKMXCZCDRQZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO5/c15-10-3-1-9(2-4-10)8-21-11-5-6-13(16(19)20)12(7-11)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid?
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid has a molecular weight of 307.69 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 65125040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).