(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate

C14H9Cl2NO4 — CID 4810664

IUPAC(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2NO4/c15-12-5-4-9(6-13(12)16)7-14(18)21-11-3-1-2-10(8-11)17(19)20/h1-6,8H,7H2
InChIKeyQGNLDRFRLSXKCW-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.05
Rot. Bonds4

About (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate

(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate (PubChem CID 4810664) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
PubChem CID4810664
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9Cl2NO4/c15-12-5-4-9(6-13(12)16)7-14(18)21-11-3-1-2-10(8-11)17(19)20/h1-6,8H,7H2
InChIKeyQGNLDRFRLSXKCW-UHFFFAOYSA-N
XLogP4.05
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.05
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-(4-chlorophenyl)acetate
CID 4810665
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
bis(3-nitrophenyl) hexanedioate
CID 139641795
(3-nitrophenyl) 2-(2-chlorophenoxy)acetate
CID 4810670
methyl 2-[4-(3-nitrophenoxy)phenyl]acetate
CID 69257481
(3-nitrophenyl) 2-benzhydryloxyacetate
CID 19020264
4,5-dihydro-1,2-oxazol-3-yl 2-(3-nitrophenyl)acetate
CID 101349136
(3-nitrophenyl) 2-amino-2-oxoacetate
CID 91622405
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
(3-nitrophenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 4816211
2-[4,10-bis(carboxymethyl)-7-[2-(3-nitrophenoxy)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10075529

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
The IUPAC name of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate (CID 4810664) is (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate is O=C(Cc1ccc(Cl)c(Cl)c1)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
The InChIKey is QGNLDRFRLSXKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-12-5-4-9(6-13(12)16)7-14(18)21-11-3-1-2-10(8-11)17(19)20/h1-6,8H,7H2.
What are the key properties of (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate?
(3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate has a molecular weight of 326.14 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 4810664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).