(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate

C13H6ClF2NO4 — CID 8881570

IUPAC(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)cc(F)c1
InChIInChI=1S/C13H6ClF2NO4/c14-11-6-10(17(19)20)1-2-12(11)21-13(18)7-3-8(15)5-9(16)4-7/h1-6H
InChIKeyMGHSBDQGYVEJHO-UHFFFAOYSA-N
MW313.64 g/mol
LogP3.75
Rot. Bonds3

About (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate

(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate (PubChem CID 8881570) has the molecular formula C13H6ClF2NO4 and a molecular weight of 313.64 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
PubChem CID8881570
Molecular FormulaC13H6ClF2NO4
Molecular Weight313.64 g/mol
Exact Mass313.00
IUPAC Name(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)cc(F)c1
InChIInChI=1S/C13H6ClF2NO4/c14-11-6-10(17(19)20)1-2-12(11)21-13(18)7-3-8(15)5-9(16)4-7/h1-6H
InChIKeyMGHSBDQGYVEJHO-UHFFFAOYSA-N
XLogP3.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.64
LogP ≤ 53.75
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

(2-methoxy-5-nitrophenyl) 3,5-difluorobenzoate
CID 8908156
(2-chloro-4-nitrophenyl) 3-fluoro-4-methylbenzoate
CID 16960514
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
(4-bromo-2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8868500
(2-chloro-4-nitrophenyl) 2-(2-fluorophenoxy)acetate
CID 8881772
(2-chloro-4-nitrophenyl) 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 16797085
(2-chloro-4-nitrophenyl) 2,2-diphenylacetate
CID 10618995
[2-(hydroxymethyl)-4-nitrophenyl] 2-chloro-6-fluorobenzoate
CID 165354265
2-chloro-4-nitro-1-pent-2-en-3-yloxybenzene
CID 57128308
(4-nitrophenyl) 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730958

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate?
The IUPAC name of (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate (CID 8881570) is (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate is O=C(Oc1ccc([N+](=O)[O-])cc1Cl)c1cc(F)cc(F)c1.
What is the InChIKey of (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate?
The InChIKey is MGHSBDQGYVEJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2NO4/c14-11-6-10(17(19)20)1-2-12(11)21-13(18)7-3-8(15)5-9(16)4-7/h1-6H.
What are the key properties of (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate?
(2-chloro-4-nitrophenyl) 3,5-difluorobenzoate has a molecular weight of 313.64 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 3,5-difluorobenzoate is sourced from PubChem (CID 8881570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).