(4-nitrophenyl)methyl 4-chlorobenzoate

C14H10ClNO4 — CID 2629348

IUPAC(4-nitrophenyl)methyl 4-chlorobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO4/c15-12-5-3-11(4-6-12)14(17)20-9-10-1-7-13(8-2-10)16(18)19/h1-8H,9H2
InChIKeyJQJSZHMKNLXNQL-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.61
Rot. Bonds4

About (4-nitrophenyl)methyl 4-chlorobenzoate

(4-nitrophenyl)methyl 4-chlorobenzoate (PubChem CID 2629348) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-chlorobenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-chlorobenzoate
PubChem CID2629348
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name(4-nitrophenyl)methyl 4-chlorobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO4/c15-12-5-3-11(4-6-12)14(17)20-9-10-1-7-13(8-2-10)16(18)19/h1-8H,9H2
InChIKeyJQJSZHMKNLXNQL-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-chlorobenzoate?
The IUPAC name of (4-nitrophenyl)methyl 4-chlorobenzoate (CID 2629348) is (4-nitrophenyl)methyl 4-chlorobenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-chlorobenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-chlorobenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-chlorobenzoate?
The InChIKey is JQJSZHMKNLXNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c15-12-5-3-11(4-6-12)14(17)20-9-10-1-7-13(8-2-10)16(18)19/h1-8H,9H2.
What are the key properties of (4-nitrophenyl)methyl 4-chlorobenzoate?
(4-nitrophenyl)methyl 4-chlorobenzoate has a molecular weight of 291.69 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-chlorobenzoate is sourced from PubChem (CID 2629348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).