(3-nitrophenyl) 2-(4-chlorophenyl)acetate

C14H10ClNO4 — CID 4810665

IUPAC(3-nitrophenyl) 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO4/c15-11-6-4-10(5-7-11)8-14(17)20-13-3-1-2-12(9-13)16(18)19/h1-7,9H,8H2
InChIKeyFBKKLJINDFTRDM-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.40
Rot. Bonds4

About (3-nitrophenyl) 2-(4-chlorophenyl)acetate

(3-nitrophenyl) 2-(4-chlorophenyl)acetate (PubChem CID 4810665) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is (3-nitrophenyl) 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-(4-chlorophenyl)acetate
PubChem CID4810665
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name(3-nitrophenyl) 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClNO4/c15-11-6-4-10(5-7-11)8-14(17)20-13-3-1-2-12(9-13)16(18)19/h1-7,9H,8H2
InChIKeyFBKKLJINDFTRDM-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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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Related Compounds

(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 4810664
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
bis(3-nitrophenyl) hexanedioate
CID 139641795
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
CID 91090607
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-(4-chlorophenyl)acetate?
The IUPAC name of (3-nitrophenyl) 2-(4-chlorophenyl)acetate (CID 4810665) is (3-nitrophenyl) 2-(4-chlorophenyl)acetate.
What is the SMILES notation for (3-nitrophenyl) 2-(4-chlorophenyl)acetate?
The canonical SMILES for (3-nitrophenyl) 2-(4-chlorophenyl)acetate is O=C(Cc1ccc(Cl)cc1)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 2-(4-chlorophenyl)acetate?
The InChIKey is FBKKLJINDFTRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c15-11-6-4-10(5-7-11)8-14(17)20-13-3-1-2-12(9-13)16(18)19/h1-7,9H,8H2.
What are the key properties of (3-nitrophenyl) 2-(4-chlorophenyl)acetate?
(3-nitrophenyl) 2-(4-chlorophenyl)acetate has a molecular weight of 291.69 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 4810665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).